N-[2-[1-[2-chloro-5-(hexadecylsulfonylamino)anilino]-1,3-dioxobutan-2-yl]oxy-5-methylsulfonylphenyl]-2,2-dimethylpropanamide;methyl 4-[1-[2-chloro-5-(hexadecylsulfonylamino)anilino]-1,3-dioxobutan-2-yl]oxy-3-(2,2-dimethylpropanoylamino)benzoate

C77H116Cl2N6O16S3 — CID 54098929

IUPACN-[2-[1-[2-chloro-5-(hexadecylsulfonylamino)anilino]-1,3-dioxobutan-2-yl]oxy-5-methylsulfonylphenyl]-2,2-dimethylpropanamide;methyl 4-[1-[2-chloro-5-(hexadecylsulfonylamino)anilino]-1,3-dioxobutan-2-yl]oxy-3-(2,2-dimethylpropanoylamino)benzoate
SMILESCCCCCCCCCCCCCCCCS(=O)(=O)Nc1ccc(Cl)c(NC(=O)C(Oc2ccc(C(=O)OC)cc2NC(=O)C(C)(C)C)C(C)=O)c1.CCCCCCCCCCCCCCCCS(=O)(=O)Nc1ccc(Cl)c(NC(=O)C(Oc2ccc(S(C)(=O)=O)cc2NC(=O)C(C)(C)C)C(C)=O)c1
InChIInChI=1S/C39H58ClN3O8S.C38H58ClN3O8S2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-52(48,49)43-30-22-23-31(40)32(27-30)41-36(45)35(28(2)44)51-34-24-21-29(37(46)50-6)26-33(34)42-38(47)39(3,4)5;1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-52(48,49)42-29-21-23-31(39)32(26-29)40-36(44)35(28(2)43)50-34-24-22-30(51(6,46)47)27-33(34)41-37(45)38(3,4)5/h21-24,26-27,35,43H,7-20,25H2,1-6H3,(H,41,45)(H,42,47);21-24,26-27,35,42H,7-20,25H2,1-6H3,(H,40,44)(H,41,45)
InChIKeyMZDYFEVIDLHKBK-UHFFFAOYSA-N
MW1548.91 g/mol
LogP18.24
Rot. Bonds48

About N-[2-[1-[2-chloro-5-(hexadecylsulfonylamino)anilino]-1,3-dioxobutan-2-yl]oxy-5-methylsulfonylphenyl]-2,2-dimethylpropanamide;methyl 4-[1-[2-chloro-5-(hexadecylsulfonylamino)anilino]-1,3-dioxobutan-2-yl]oxy-3-(2,2-dimethylpropanoylamino)benzoate

N-[2-[1-[2-chloro-5-(hexadecylsulfonylamino)anilino]-1,3-dioxobutan-2-yl]oxy-5-methylsulfonylphenyl]-2,2-dimethylpropanamide;methyl 4-[1-[2-chloro-5-(hexadecylsulfonylamino)anilino]-1,3-dioxobutan-2-yl]oxy-3-(2,2-dimethylpropanoylamino)benzoate (PubChem CID 54098929) has the molecular formula C77H116Cl2N6O16S3 and a molecular weight of 1548.91 g/mol. Its IUPAC name is N-[2-[1-[2-chloro-5-(hexadecylsulfonylamino)anilino]-1,3-dioxobutan-2-yl]oxy-5-methylsulfonylphenyl]-2,2-dimethylpropanamide;methyl 4-[1-[2-chloro-5-(hexadecylsulfonylamino)anilino]-1,3-dioxobutan-2-yl]oxy-3-(2,2-dimethylpropanoylamino)benzoate.

Molecular Properties

Compound NameN-[2-[1-[2-chloro-5-(hexadecylsulfonylamino)anilino]-1,3-dioxobutan-2-yl]oxy-5-methylsulfonylphenyl]-2,2-dimethylpropanamide;methyl 4-[1-[2-chloro-5-(hexadecylsulfonylamino)anilino]-1,3-dioxobutan-2-yl]oxy-3-(2,2-dimethylpropanoylamino)benzoate
PubChem CID54098929
Molecular FormulaC77H116Cl2N6O16S3
Molecular Weight1548.91 g/mol
Exact Mass1546.70
IUPAC NameN-[2-[1-[2-chloro-5-(hexadecylsulfonylamino)anilino]-1,3-dioxobutan-2-yl]oxy-5-methylsulfonylphenyl]-2,2-dimethylpropanamide;methyl 4-[1-[2-chloro-5-(hexadecylsulfonylamino)anilino]-1,3-dioxobutan-2-yl]oxy-3-(2,2-dimethylpropanoylamino)benzoate
SMILESCCCCCCCCCCCCCCCCS(=O)(=O)Nc1ccc(Cl)c(NC(=O)C(Oc2ccc(C(=O)OC)cc2NC(=O)C(C)(C)C)C(C)=O)c1.CCCCCCCCCCCCCCCCS(=O)(=O)Nc1ccc(Cl)c(NC(=O)C(Oc2ccc(S(C)(=O)=O)cc2NC(=O)C(C)(C)C)C(C)=O)c1
InChIInChI=1S/C39H58ClN3O8S.C38H58ClN3O8S2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-52(48,49)43-30-22-23-31(40)32(27-30)41-36(45)35(28(2)44)51-34-24-21-29(37(46)50-6)26-33(34)42-38(47)39(3,4)5;1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-52(48,49)42-29-21-23-31(39)32(26-29)40-36(44)35(28(2)43)50-34-24-22-30(51(6,46)47)27-33(34)41-37(45)38(3,4)5/h21-24,26-27,35,43H,7-20,25H2,1-6H3,(H,41,45)(H,42,47);21-24,26-27,35,42H,7-20,25H2,1-6H3,(H,40,44)(H,41,45)
InChIKeyMZDYFEVIDLHKBK-UHFFFAOYSA-N
XLogP18.24
TPSA321.78 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds48
Heavy Atoms104
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001548.91
LogP ≤ 518.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze N-[2-[1-[2-chloro-5-(hexadecylsulfonylamino)anilino]-1,3-dioxobutan-2-yl]oxy-5-methylsulfonylphenyl]-2,2-dimethylpropanamide;methyl 4-[1-[2-chloro-5-(hexadecylsulfonylamino)anilino]-1,3-dioxobutan-2-yl]oxy-3-(2,2-dimethylpropanoylamino)benzoate with MolForge

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Related Compounds

N-[2-[1-[2-chloro-5-(hexadecylsulfonylamino)anilino]-1,3-dioxobutan-2-yl]oxy-5-methylsulfonylphenyl]-2,2-dimethylpropanamide
CID 54098931
2-chloro-N-[2-chloro-5-(hexadecylsulfonylamino)phenyl]-3-(4-methoxyphenyl)-3-oxopropanamide
CID 88508931
S-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl] N-[[2-[1-[2-chloro-5-(hexadecylsulfonylamino)anilino]-4,4-dimethyl-1,3-dioxopentan-2-yl]oxy-5-nitrophenyl]methyl]-N-ethylcarbamothioate
CID 15702368
2-(3-tert-butyl-4-hydroxyphenoxy)tetradecyl 3-[[2-[2-(methanesulfonamido)-4-methylsulfonylphenoxy]-4,4-dimethyl-3-oxopentanoyl]amino]-4-propan-2-yloxybenzoate
CID 18711249
1-[2-chloro-5-(hexadecylsulfonylamino)phenyl]-3-[(1,3-diethylbenzimidazol-2-ylidene)amino]urea
CID 22957705
(2S)-2-amino-N-(2-chloro-5-methylsulfonylphenyl)butanamide
CID 79025267
N-[2-chloro-5-(dodecylsulfonylamino)phenyl]-4-cyclohexylsulfanyl-4-methyl-3-oxopentanamide
CID 88814911
N-(3-amino-4-chlorophenyl)dodecane-1-sulfonamide
CID 19070380
2-chloro-N-[3-(hexadecylsulfonylamino)phenyl]-4,4-dimethyl-3-oxopentanamide
CID 88747731
methyl 4-chloro-3-(nonan-2-ylamino)benzoate
CID 43714755
N-[5-[(3-dodecylsulfonyl-2-methylpropanoyl)amino]-2-methoxyphenyl]-4,4-dimethyl-3-oxopentanamide
CID 53439392
(1-dodecoxy-1-oxohexan-2-yl) 4-chloro-3-[(2-chloro-4,4-dimethyl-3-oxopentanoyl)amino]benzoate
CID 53439592

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[2-chloro-5-(hexadecylsulfonylamino)anilino]-1,3-dioxobutan-2-yl]oxy-5-methylsulfonylphenyl]-2,2-dimethylpropanamide;methyl 4-[1-[2-chloro-5-(hexadecylsulfonylamino)anilino]-1,3-dioxobutan-2-yl]oxy-3-(2,2-dimethylpropanoylamino)benzoate?
The IUPAC name of N-[2-[1-[2-chloro-5-(hexadecylsulfonylamino)anilino]-1,3-dioxobutan-2-yl]oxy-5-methylsulfonylphenyl]-2,2-dimethylpropanamide;methyl 4-[1-[2-chloro-5-(hexadecylsulfonylamino)anilino]-1,3-dioxobutan-2-yl]oxy-3-(2,2-dimethylpropanoylamino)benzoate (CID 54098929) is N-[2-[1-[2-chloro-5-(hexadecylsulfonylamino)anilino]-1,3-dioxobutan-2-yl]oxy-5-methylsulfonylphenyl]-2,2-dimethylpropanamide;methyl 4-[1-[2-chloro-5-(hexadecylsulfonylamino)anilino]-1,3-dioxobutan-2-yl]oxy-3-(2,2-dimethylpropanoylamino)benzoate.
What is the SMILES notation for N-[2-[1-[2-chloro-5-(hexadecylsulfonylamino)anilino]-1,3-dioxobutan-2-yl]oxy-5-methylsulfonylphenyl]-2,2-dimethylpropanamide;methyl 4-[1-[2-chloro-5-(hexadecylsulfonylamino)anilino]-1,3-dioxobutan-2-yl]oxy-3-(2,2-dimethylpropanoylamino)benzoate?
The canonical SMILES for N-[2-[1-[2-chloro-5-(hexadecylsulfonylamino)anilino]-1,3-dioxobutan-2-yl]oxy-5-methylsulfonylphenyl]-2,2-dimethylpropanamide;methyl 4-[1-[2-chloro-5-(hexadecylsulfonylamino)anilino]-1,3-dioxobutan-2-yl]oxy-3-(2,2-dimethylpropanoylamino)benzoate is CCCCCCCCCCCCCCCCS(=O)(=O)Nc1ccc(Cl)c(NC(=O)C(Oc2ccc(C(=O)OC)cc2NC(=O)C(C)(C)C)C(C)=O)c1.CCCCCCCCCCCCCCCCS(=O)(=O)Nc1ccc(Cl)c(NC(=O)C(Oc2ccc(S(C)(=O)=O)cc2NC(=O)C(C)(C)C)C(C)=O)c1.
What is the InChIKey of N-[2-[1-[2-chloro-5-(hexadecylsulfonylamino)anilino]-1,3-dioxobutan-2-yl]oxy-5-methylsulfonylphenyl]-2,2-dimethylpropanamide;methyl 4-[1-[2-chloro-5-(hexadecylsulfonylamino)anilino]-1,3-dioxobutan-2-yl]oxy-3-(2,2-dimethylpropanoylamino)benzoate?
The InChIKey is MZDYFEVIDLHKBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H58ClN3O8S.C38H58ClN3O8S2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-52(48,49)43-30-22-23-31(40)32(27-30)41-36(45)35(28(2)44)51-34-24-21-29(37(46)50-6)26-33(34)42-38(47)39(3,4)5;1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-52(48,49)42-29-21-23-31(39)32(26-29)40-36(44)35(28(2)43)50-34-24-22-30(51(6,46)47)27-33(34)41-37(45)38(3,4)5/h21-24,26-27,35,43H,7-20,25H2,1-6H3,(H,41,45)(H,42,47);21-24,26-27,35,42H,7-20,25H2,1-6H3,(H,40,44)(H,41,45).
What are the key properties of N-[2-[1-[2-chloro-5-(hexadecylsulfonylamino)anilino]-1,3-dioxobutan-2-yl]oxy-5-methylsulfonylphenyl]-2,2-dimethylpropanamide;methyl 4-[1-[2-chloro-5-(hexadecylsulfonylamino)anilino]-1,3-dioxobutan-2-yl]oxy-3-(2,2-dimethylpropanoylamino)benzoate?
N-[2-[1-[2-chloro-5-(hexadecylsulfonylamino)anilino]-1,3-dioxobutan-2-yl]oxy-5-methylsulfonylphenyl]-2,2-dimethylpropanamide;methyl 4-[1-[2-chloro-5-(hexadecylsulfonylamino)anilino]-1,3-dioxobutan-2-yl]oxy-3-(2,2-dimethylpropanoylamino)benzoate has a molecular weight of 1548.91 g/mol, XLogP of 18.24, 48 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[2-chloro-5-(hexadecylsulfonylamino)anilino]-1,3-dioxobutan-2-yl]oxy-5-methylsulfonylphenyl]-2,2-dimethylpropanamide;methyl 4-[1-[2-chloro-5-(hexadecylsulfonylamino)anilino]-1,3-dioxobutan-2-yl]oxy-3-(2,2-dimethylpropanoylamino)benzoate is sourced from PubChem (CID 54098929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).