2-[(4-chlorophenyl)methyl-[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide

C29H34ClN3O6S — CID 132693889

IUPAC2-[(4-chlorophenyl)methyl-[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide
SMILESCCC(C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C29H34ClN3O6S/c1-6-25(29(35)31-3)32(18-21-9-11-22(30)12-10-21)28(34)19-33(23-13-16-26(38-4)27(17-23)39-5)40(36,37)24-14-7-20(2)8-15-24/h7-17,25H,6,18-19H2,1-5H3,(H,31,35)
InChIKeyPINDHCYTBMNHPU-UHFFFAOYSA-N
MW588.13 g/mol
LogP4.41
Rot. Bonds12

About 2-[(4-chlorophenyl)methyl-[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide

2-[(4-chlorophenyl)methyl-[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide (PubChem CID 132693889) has the molecular formula C29H34ClN3O6S and a molecular weight of 588.13 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl-[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide
PubChem CID132693889
Molecular FormulaC29H34ClN3O6S
Molecular Weight588.13 g/mol
Exact Mass587.19
IUPAC Name2-[(4-chlorophenyl)methyl-[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide
SMILESCCC(C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C29H34ClN3O6S/c1-6-25(29(35)31-3)32(18-21-9-11-22(30)12-10-21)28(34)19-33(23-13-16-26(38-4)27(17-23)39-5)40(36,37)24-14-7-20(2)8-15-24/h7-17,25H,6,18-19H2,1-5H3,(H,31,35)
InChIKeyPINDHCYTBMNHPU-UHFFFAOYSA-N
XLogP4.41
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.13
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-methylbutanamide
CID 132693895
2-[[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylbutanamide
CID 132691473
2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methylbutanamide
CID 132689401
2-[[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-ethylbutanamide
CID 132692963
(2S)-2-[[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100558760
(2R)-2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100560990
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-methylbutanamide
CID 132692621
2-[[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methylpropanamide
CID 132688444
2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methylbutanamide
CID 132685903
2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylbutanamide
CID 132689472
(2S)-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 100678647
2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylbutanamide
CID 132687349

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl-[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide?
The IUPAC name of 2-[(4-chlorophenyl)methyl-[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide (CID 132693889) is 2-[(4-chlorophenyl)methyl-[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl-[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide?
The canonical SMILES for 2-[(4-chlorophenyl)methyl-[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide is CCC(C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl-[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide?
The InChIKey is PINDHCYTBMNHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN3O6S/c1-6-25(29(35)31-3)32(18-21-9-11-22(30)12-10-21)28(34)19-33(23-13-16-26(38-4)27(17-23)39-5)40(36,37)24-14-7-20(2)8-15-24/h7-17,25H,6,18-19H2,1-5H3,(H,31,35).
What are the key properties of 2-[(4-chlorophenyl)methyl-[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide?
2-[(4-chlorophenyl)methyl-[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide has a molecular weight of 588.13 g/mol, XLogP of 4.41, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl-[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide is sourced from PubChem (CID 132693889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).