N-[4-chloro-3-[(4,5-dicyano-2-methylanilino)carbamoylamino]phenyl]-2-(2,4-dimethylphenoxy)butanamide;1-(4,5-dicyano-2-methylanilino)-3-(3-phenoxypropyl)urea;1-[3-(3,5-diethoxyphenoxy)propyl]-3-[2-methyl-4,5-bis(methylsulfonyl)anilino]urea;dodecyl 2-[[3-[(2-chloro-4,5-dicyanoanilino)carbamoylamino]-5-[(2-dodecoxy-2-oxoethyl)sulfamoyl]phenyl]sulfonylamino]acetate

C113H143Cl2N21O22S4 — CID 90952970

IUPACN-[4-chloro-3-[(4,5-dicyano-2-methylanilino)carbamoylamino]phenyl]-2-(2,4-dimethylphenoxy)butanamide;1-(4,5-dicyano-2-methylanilino)-3-(3-phenoxypropyl)urea;1-[3-(3,5-diethoxyphenoxy)propyl]-3-[2-methyl-4,5-bis(methylsulfonyl)anilino]urea;dodecyl 2-[[3-[(2-chloro-4,5-dicyanoanilino)carbamoylamino]-5-[(2-dodecoxy-2-oxoethyl)sulfamoyl]phenyl]sulfonylamino]acetate
SMILESCCC(Oc1ccc(C)cc1C)C(=O)Nc1ccc(Cl)c(NC(=O)NNc2cc(C#N)c(C#N)cc2C)c1.CCCCCCCCCCCCOC(=O)CNS(=O)(=O)c1cc(NC(=O)NNc2cc(C#N)c(C#N)cc2Cl)cc(S(=O)(=O)NCC(=O)OCCCCCCCCCCCC)c1.CCOc1cc(OCC)cc(OCCCNC(=O)NNc2cc(S(C)(=O)=O)c(S(C)(=O)=O)cc2C)c1.Cc1cc(C#N)c(C#N)cc1NNC(=O)NCCCOc1ccccc1
InChIInChI=1S/C43H64ClN7O9S2.C28H27ClN6O3.C23H33N3O8S2.C19H19N5O2/c1-3-5-7-9-11-13-15-17-19-21-23-59-41(52)32-47-61(55,56)37-27-36(49-43(54)51-50-40-26-35(31-46)34(30-45)25-39(40)44)28-38(29-37)62(57,58)48-33-42(53)60-24-22-20-18-16-14-12-10-8-6-4-2;1-5-25(38-26-9-6-16(2)10-18(26)4)27(36)32-21-7-8-22(29)24(13-21)33-28(37)35-34-23-12-20(15-31)19(14-30)11-17(23)3;1-6-32-17-12-18(33-7-2)14-19(13-17)34-10-8-9-24-23(27)26-25-20-15-22(36(5,30)31)21(11-16(20)3)35(4,28)29;1-14-10-15(12-20)16(13-21)11-18(14)23-24-19(25)22-8-5-9-26-17-6-3-2-4-7-17/h25-29,47-48,50H,3-24,32-33H2,1-2H3,(H2,49,51,54);6-13,25,34H,5H2,1-4H3,(H,32,36)(H2,33,35,37);11-15,25H,6-10H2,1-5H3,(H2,24,26,27);2-4,6-7,10-11,23H,5,8-9H2,1H3,(H2,22,24,25)
InChIKeyBHZSQLKTPBLJPT-UHFFFAOYSA-N
MW2346.69 g/mol
LogP20.20
Rot. Bonds61

About N-[4-chloro-3-[(4,5-dicyano-2-methylanilino)carbamoylamino]phenyl]-2-(2,4-dimethylphenoxy)butanamide;1-(4,5-dicyano-2-methylanilino)-3-(3-phenoxypropyl)urea;1-[3-(3,5-diethoxyphenoxy)propyl]-3-[2-methyl-4,5-bis(methylsulfonyl)anilino]urea;dodecyl 2-[[3-[(2-chloro-4,5-dicyanoanilino)carbamoylamino]-5-[(2-dodecoxy-2-oxoethyl)sulfamoyl]phenyl]sulfonylamino]acetate

N-[4-chloro-3-[(4,5-dicyano-2-methylanilino)carbamoylamino]phenyl]-2-(2,4-dimethylphenoxy)butanamide;1-(4,5-dicyano-2-methylanilino)-3-(3-phenoxypropyl)urea;1-[3-(3,5-diethoxyphenoxy)propyl]-3-[2-methyl-4,5-bis(methylsulfonyl)anilino]urea;dodecyl 2-[[3-[(2-chloro-4,5-dicyanoanilino)carbamoylamino]-5-[(2-dodecoxy-2-oxoethyl)sulfamoyl]phenyl]sulfonylamino]acetate (PubChem CID 90952970) has the molecular formula C113H143Cl2N21O22S4 and a molecular weight of 2346.69 g/mol. Its IUPAC name is N-[4-chloro-3-[(4,5-dicyano-2-methylanilino)carbamoylamino]phenyl]-2-(2,4-dimethylphenoxy)butanamide;1-(4,5-dicyano-2-methylanilino)-3-(3-phenoxypropyl)urea;1-[3-(3,5-diethoxyphenoxy)propyl]-3-[2-methyl-4,5-bis(methylsulfonyl)anilino]urea;dodecyl 2-[[3-[(2-chloro-4,5-dicyanoanilino)carbamoylamino]-5-[(2-dodecoxy-2-oxoethyl)sulfamoyl]phenyl]sulfonylamino]acetate.

Molecular Properties

Compound NameN-[4-chloro-3-[(4,5-dicyano-2-methylanilino)carbamoylamino]phenyl]-2-(2,4-dimethylphenoxy)butanamide;1-(4,5-dicyano-2-methylanilino)-3-(3-phenoxypropyl)urea;1-[3-(3,5-diethoxyphenoxy)propyl]-3-[2-methyl-4,5-bis(methylsulfonyl)anilino]urea;dodecyl 2-[[3-[(2-chloro-4,5-dicyanoanilino)carbamoylamino]-5-[(2-dodecoxy-2-oxoethyl)sulfamoyl]phenyl]sulfonylamino]acetate
PubChem CID90952970
Molecular FormulaC113H143Cl2N21O22S4
Molecular Weight2346.69 g/mol
Exact Mass2343.90
IUPAC NameN-[4-chloro-3-[(4,5-dicyano-2-methylanilino)carbamoylamino]phenyl]-2-(2,4-dimethylphenoxy)butanamide;1-(4,5-dicyano-2-methylanilino)-3-(3-phenoxypropyl)urea;1-[3-(3,5-diethoxyphenoxy)propyl]-3-[2-methyl-4,5-bis(methylsulfonyl)anilino]urea;dodecyl 2-[[3-[(2-chloro-4,5-dicyanoanilino)carbamoylamino]-5-[(2-dodecoxy-2-oxoethyl)sulfamoyl]phenyl]sulfonylamino]acetate
SMILESCCC(Oc1ccc(C)cc1C)C(=O)Nc1ccc(Cl)c(NC(=O)NNc2cc(C#N)c(C#N)cc2C)c1.CCCCCCCCCCCCOC(=O)CNS(=O)(=O)c1cc(NC(=O)NNc2cc(C#N)c(C#N)cc2Cl)cc(S(=O)(=O)NCC(=O)OCCCCCCCCCCCC)c1.CCOc1cc(OCC)cc(OCCCNC(=O)NNc2cc(S(C)(=O)=O)c(S(C)(=O)=O)cc2C)c1.Cc1cc(C#N)c(C#N)cc1NNC(=O)NCCCOc1ccccc1
InChIInChI=1S/C43H64ClN7O9S2.C28H27ClN6O3.C23H33N3O8S2.C19H19N5O2/c1-3-5-7-9-11-13-15-17-19-21-23-59-41(52)32-47-61(55,56)37-27-36(49-43(54)51-50-40-26-35(31-46)34(30-45)25-39(40)44)28-38(29-37)62(57,58)48-33-42(53)60-24-22-20-18-16-14-12-10-8-6-4-2;1-5-25(38-26-9-6-16(2)10-18(26)4)27(36)32-21-7-8-22(29)24(13-21)33-28(37)35-34-23-12-20(15-31)19(14-30)11-17(23)3;1-6-32-17-12-18(33-7-2)14-19(13-17)34-10-8-9-24-23(27)26-25-20-15-22(36(5,30)31)21(11-16(20)3)35(4,28)29;1-14-10-15(12-20)16(13-21)11-18(14)23-24-19(25)22-8-5-9-26-17-6-3-2-4-7-17/h25-29,47-48,50H,3-24,32-33H2,1-2H3,(H2,49,51,54);6-13,25,34H,5H2,1-4H3,(H,32,36)(H2,33,35,37);11-15,25H,6-10H2,1-5H3,(H2,24,26,27);2-4,6-7,10-11,23H,5,8-9H2,1H3,(H2,22,24,25)
InChIKeyBHZSQLKTPBLJPT-UHFFFAOYSA-N
XLogP20.20
TPSA643.85 Ų
H-Bond Donors15
H-Bond Acceptors32
Rotatable Bonds61
Heavy Atoms162
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002346.69
LogP ≤ 520.20
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[4-chloro-3-[(4,5-dicyano-2-methylanilino)carbamoylamino]phenyl]-2-(2,4-dimethylphenoxy)butanamide;1-(4,5-dicyano-2-methylanilino)-3-(3-phenoxypropyl)urea;1-[3-(3,5-diethoxyphenoxy)propyl]-3-[2-methyl-4,5-bis(methylsulfonyl)anilino]urea;dodecyl 2-[[3-[(2-chloro-4,5-dicyanoanilino)carbamoylamino]-5-[(2-dodecoxy-2-oxoethyl)sulfamoyl]phenyl]sulfonylamino]acetate with MolForge

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Related Compounds

(2S)-2-(2,4-dimethylphenoxy)-N-(4-ethoxyphenyl)butanamide
CID 99133137
N-[2-chloro-5-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-4,4-dimethyl-3-oxopentanamide
CID 54379502
[1-[2-chloro-5-[2-(2,4-dimethylphenoxy)butanoylamino]anilino]-4,4-dimethyl-1,3-dioxopentan-2-yl] acetate
CID 54333146
N-[4-(hexylsulfamoyl)phenyl]-2-phenoxybutanamide
CID 5067707
N-(4-heptoxyphenyl)-2-(3-methylphenoxy)butanamide
CID 4951568
2-(2,4-dimethylphenoxy)-N-[2-(4-methylphenoxy)ethyl]butanamide
CID 132652207
(2R)-2-(2,4-dimethylphenoxy)-N-(3,4-dimethylphenyl)butanamide
CID 99133094
1-(4,5-dicyano-2-methylanilino)-3-[3-(2,4-dimethylphenoxy)propyl]urea;1-methyl-2,4-dinitrobenzene
CID 91159290
(2S)-2-(2,5-dimethylphenoxy)-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]butanamide
CID 92677320
2-(2,4-dimethylphenoxy)-N-(4-methylphenyl)butanamide
CID 53288910
N-[4-(butylsulfamoyl)phenyl]-2-phenoxybutanamide
CID 2947116
N-(3-amino-4-chlorophenyl)-2-(2-methylphenoxy)butanamide
CID 46735826

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[(4,5-dicyano-2-methylanilino)carbamoylamino]phenyl]-2-(2,4-dimethylphenoxy)butanamide;1-(4,5-dicyano-2-methylanilino)-3-(3-phenoxypropyl)urea;1-[3-(3,5-diethoxyphenoxy)propyl]-3-[2-methyl-4,5-bis(methylsulfonyl)anilino]urea;dodecyl 2-[[3-[(2-chloro-4,5-dicyanoanilino)carbamoylamino]-5-[(2-dodecoxy-2-oxoethyl)sulfamoyl]phenyl]sulfonylamino]acetate?
The IUPAC name of N-[4-chloro-3-[(4,5-dicyano-2-methylanilino)carbamoylamino]phenyl]-2-(2,4-dimethylphenoxy)butanamide;1-(4,5-dicyano-2-methylanilino)-3-(3-phenoxypropyl)urea;1-[3-(3,5-diethoxyphenoxy)propyl]-3-[2-methyl-4,5-bis(methylsulfonyl)anilino]urea;dodecyl 2-[[3-[(2-chloro-4,5-dicyanoanilino)carbamoylamino]-5-[(2-dodecoxy-2-oxoethyl)sulfamoyl]phenyl]sulfonylamino]acetate (CID 90952970) is N-[4-chloro-3-[(4,5-dicyano-2-methylanilino)carbamoylamino]phenyl]-2-(2,4-dimethylphenoxy)butanamide;1-(4,5-dicyano-2-methylanilino)-3-(3-phenoxypropyl)urea;1-[3-(3,5-diethoxyphenoxy)propyl]-3-[2-methyl-4,5-bis(methylsulfonyl)anilino]urea;dodecyl 2-[[3-[(2-chloro-4,5-dicyanoanilino)carbamoylamino]-5-[(2-dodecoxy-2-oxoethyl)sulfamoyl]phenyl]sulfonylamino]acetate.
What is the SMILES notation for N-[4-chloro-3-[(4,5-dicyano-2-methylanilino)carbamoylamino]phenyl]-2-(2,4-dimethylphenoxy)butanamide;1-(4,5-dicyano-2-methylanilino)-3-(3-phenoxypropyl)urea;1-[3-(3,5-diethoxyphenoxy)propyl]-3-[2-methyl-4,5-bis(methylsulfonyl)anilino]urea;dodecyl 2-[[3-[(2-chloro-4,5-dicyanoanilino)carbamoylamino]-5-[(2-dodecoxy-2-oxoethyl)sulfamoyl]phenyl]sulfonylamino]acetate?
The canonical SMILES for N-[4-chloro-3-[(4,5-dicyano-2-methylanilino)carbamoylamino]phenyl]-2-(2,4-dimethylphenoxy)butanamide;1-(4,5-dicyano-2-methylanilino)-3-(3-phenoxypropyl)urea;1-[3-(3,5-diethoxyphenoxy)propyl]-3-[2-methyl-4,5-bis(methylsulfonyl)anilino]urea;dodecyl 2-[[3-[(2-chloro-4,5-dicyanoanilino)carbamoylamino]-5-[(2-dodecoxy-2-oxoethyl)sulfamoyl]phenyl]sulfonylamino]acetate is CCC(Oc1ccc(C)cc1C)C(=O)Nc1ccc(Cl)c(NC(=O)NNc2cc(C#N)c(C#N)cc2C)c1.CCCCCCCCCCCCOC(=O)CNS(=O)(=O)c1cc(NC(=O)NNc2cc(C#N)c(C#N)cc2Cl)cc(S(=O)(=O)NCC(=O)OCCCCCCCCCCCC)c1.CCOc1cc(OCC)cc(OCCCNC(=O)NNc2cc(S(C)(=O)=O)c(S(C)(=O)=O)cc2C)c1.Cc1cc(C#N)c(C#N)cc1NNC(=O)NCCCOc1ccccc1.
What is the InChIKey of N-[4-chloro-3-[(4,5-dicyano-2-methylanilino)carbamoylamino]phenyl]-2-(2,4-dimethylphenoxy)butanamide;1-(4,5-dicyano-2-methylanilino)-3-(3-phenoxypropyl)urea;1-[3-(3,5-diethoxyphenoxy)propyl]-3-[2-methyl-4,5-bis(methylsulfonyl)anilino]urea;dodecyl 2-[[3-[(2-chloro-4,5-dicyanoanilino)carbamoylamino]-5-[(2-dodecoxy-2-oxoethyl)sulfamoyl]phenyl]sulfonylamino]acetate?
The InChIKey is BHZSQLKTPBLJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H64ClN7O9S2.C28H27ClN6O3.C23H33N3O8S2.C19H19N5O2/c1-3-5-7-9-11-13-15-17-19-21-23-59-41(52)32-47-61(55,56)37-27-36(49-43(54)51-50-40-26-35(31-46)34(30-45)25-39(40)44)28-38(29-37)62(57,58)48-33-42(53)60-24-22-20-18-16-14-12-10-8-6-4-2;1-5-25(38-26-9-6-16(2)10-18(26)4)27(36)32-21-7-8-22(29)24(13-21)33-28(37)35-34-23-12-20(15-31)19(14-30)11-17(23)3;1-6-32-17-12-18(33-7-2)14-19(13-17)34-10-8-9-24-23(27)26-25-20-15-22(36(5,30)31)21(11-16(20)3)35(4,28)29;1-14-10-15(12-20)16(13-21)11-18(14)23-24-19(25)22-8-5-9-26-17-6-3-2-4-7-17/h25-29,47-48,50H,3-24,32-33H2,1-2H3,(H2,49,51,54);6-13,25,34H,5H2,1-4H3,(H,32,36)(H2,33,35,37);11-15,25H,6-10H2,1-5H3,(H2,24,26,27);2-4,6-7,10-11,23H,5,8-9H2,1H3,(H2,22,24,25).
What are the key properties of N-[4-chloro-3-[(4,5-dicyano-2-methylanilino)carbamoylamino]phenyl]-2-(2,4-dimethylphenoxy)butanamide;1-(4,5-dicyano-2-methylanilino)-3-(3-phenoxypropyl)urea;1-[3-(3,5-diethoxyphenoxy)propyl]-3-[2-methyl-4,5-bis(methylsulfonyl)anilino]urea;dodecyl 2-[[3-[(2-chloro-4,5-dicyanoanilino)carbamoylamino]-5-[(2-dodecoxy-2-oxoethyl)sulfamoyl]phenyl]sulfonylamino]acetate?
N-[4-chloro-3-[(4,5-dicyano-2-methylanilino)carbamoylamino]phenyl]-2-(2,4-dimethylphenoxy)butanamide;1-(4,5-dicyano-2-methylanilino)-3-(3-phenoxypropyl)urea;1-[3-(3,5-diethoxyphenoxy)propyl]-3-[2-methyl-4,5-bis(methylsulfonyl)anilino]urea;dodecyl 2-[[3-[(2-chloro-4,5-dicyanoanilino)carbamoylamino]-5-[(2-dodecoxy-2-oxoethyl)sulfamoyl]phenyl]sulfonylamino]acetate has a molecular weight of 2346.69 g/mol, XLogP of 20.20, 61 rotatable bonds, 15 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[(4,5-dicyano-2-methylanilino)carbamoylamino]phenyl]-2-(2,4-dimethylphenoxy)butanamide;1-(4,5-dicyano-2-methylanilino)-3-(3-phenoxypropyl)urea;1-[3-(3,5-diethoxyphenoxy)propyl]-3-[2-methyl-4,5-bis(methylsulfonyl)anilino]urea;dodecyl 2-[[3-[(2-chloro-4,5-dicyanoanilino)carbamoylamino]-5-[(2-dodecoxy-2-oxoethyl)sulfamoyl]phenyl]sulfonylamino]acetate is sourced from PubChem (CID 90952970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).