N-cyclohexyl-2-[[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide

C34H43N3O6S — CID 132639438

IUPACN-cyclohexyl-2-[[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
SMILESCOc1ccc(OC)c(N(CC(=O)N(Cc2ccc(C)cc2)C(C)C(=O)NC2CCCCC2)S(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C34H43N3O6S/c1-24-11-15-27(16-12-24)22-36(26(3)34(39)35-28-9-7-6-8-10-28)33(38)23-37(31-21-29(42-4)17-20-32(31)43-5)44(40,41)30-18-13-25(2)14-19-30/h11-21,26,28H,6-10,22-23H2,1-5H3,(H,35,39)
InChIKeyYGDMEBANUBXVIF-UHFFFAOYSA-N
MW621.80 g/mol
LogP5.38
Rot. Bonds12

About N-cyclohexyl-2-[[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide

N-cyclohexyl-2-[[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide (PubChem CID 132639438) has the molecular formula C34H43N3O6S and a molecular weight of 621.80 g/mol. Its IUPAC name is N-cyclohexyl-2-[[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
PubChem CID132639438
Molecular FormulaC34H43N3O6S
Molecular Weight621.80 g/mol
Exact Mass621.29
IUPAC NameN-cyclohexyl-2-[[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
SMILESCOc1ccc(OC)c(N(CC(=O)N(Cc2ccc(C)cc2)C(C)C(=O)NC2CCCCC2)S(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C34H43N3O6S/c1-24-11-15-27(16-12-24)22-36(26(3)34(39)35-28-9-7-6-8-10-28)33(38)23-37(31-21-29(42-4)17-20-32(31)43-5)44(40,41)30-18-13-25(2)14-19-30/h11-21,26,28H,6-10,22-23H2,1-5H3,(H,35,39)
InChIKeyYGDMEBANUBXVIF-UHFFFAOYSA-N
XLogP5.38
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.80
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-cyclohexyl-2-[[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 125053840
(2R)-N-cyclohexyl-2-[[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 125057917
(2R)-N-cyclohexyl-2-[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 125058250
(2R)-N-cyclopentyl-2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 125057053
2-[benzyl-[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 132633963
(2R)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 125090011
N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132634676
(2R)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 125057428
(2S)-N-cyclohexyl-2-[[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 100514155
(2R)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 125057388
N-cyclohexyl-2-[[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132636590
(2R)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 125059873

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide?
The IUPAC name of N-cyclohexyl-2-[[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide (CID 132639438) is N-cyclohexyl-2-[[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide.
What is the SMILES notation for N-cyclohexyl-2-[[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide?
The canonical SMILES for N-cyclohexyl-2-[[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide is COc1ccc(OC)c(N(CC(=O)N(Cc2ccc(C)cc2)C(C)C(=O)NC2CCCCC2)S(=O)(=O)c2ccc(C)cc2)c1.
What is the InChIKey of N-cyclohexyl-2-[[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide?
The InChIKey is YGDMEBANUBXVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N3O6S/c1-24-11-15-27(16-12-24)22-36(26(3)34(39)35-28-9-7-6-8-10-28)33(38)23-37(31-21-29(42-4)17-20-32(31)43-5)44(40,41)30-18-13-25(2)14-19-30/h11-21,26,28H,6-10,22-23H2,1-5H3,(H,35,39).
What are the key properties of N-cyclohexyl-2-[[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide?
N-cyclohexyl-2-[[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide has a molecular weight of 621.80 g/mol, XLogP of 5.38, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide is sourced from PubChem (CID 132639438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).