2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-butan-2-ylbutanamide

C31H38ClN3O6S — CID 132753161

IUPAC2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-butan-2-ylbutanamide
SMILESCCC(C)NC(=O)C(CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H38ClN3O6S/c1-6-22(3)33-31(37)27(7-2)34(20-23-13-15-24(32)16-14-23)30(36)21-35(42(38,39)26-11-9-8-10-12-26)28-19-25(40-4)17-18-29(28)41-5/h8-19,22,27H,6-7,20-21H2,1-5H3,(H,33,37)
InChIKeyCEUWTAQMQAMSCS-UHFFFAOYSA-N
MW616.18 g/mol
LogP5.27
Rot. Bonds14

About 2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-butan-2-ylbutanamide

2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-butan-2-ylbutanamide (PubChem CID 132753161) has the molecular formula C31H38ClN3O6S and a molecular weight of 616.18 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-butan-2-ylbutanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-butan-2-ylbutanamide
PubChem CID132753161
Molecular FormulaC31H38ClN3O6S
Molecular Weight616.18 g/mol
Exact Mass615.22
IUPAC Name2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-butan-2-ylbutanamide
SMILESCCC(C)NC(=O)C(CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H38ClN3O6S/c1-6-22(3)33-31(37)27(7-2)34(20-23-13-15-24(32)16-14-23)30(36)21-35(42(38,39)26-11-9-8-10-12-26)28-19-25(40-4)17-18-29(28)41-5/h8-19,22,27H,6-7,20-21H2,1-5H3,(H,33,37)
InChIKeyCEUWTAQMQAMSCS-UHFFFAOYSA-N
XLogP5.27
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.18
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 125092153
(2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 125096122
(2S)-2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 125092787
2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132750713
(2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 125094869
(2S)-2-[benzyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 125094912
(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100689672
2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-butan-2-ylbutanamide
CID 132756730
(2S)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 125101695
2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132640408
2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-butan-2-ylbutanamide
CID 132750280
(2S)-2-[benzyl-[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 125103332

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-butan-2-ylbutanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-butan-2-ylbutanamide (CID 132753161) is 2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-butan-2-ylbutanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-butan-2-ylbutanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-butan-2-ylbutanamide is CCC(C)NC(=O)C(CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-butan-2-ylbutanamide?
The InChIKey is CEUWTAQMQAMSCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38ClN3O6S/c1-6-22(3)33-31(37)27(7-2)34(20-23-13-15-24(32)16-14-23)30(36)21-35(42(38,39)26-11-9-8-10-12-26)28-19-25(40-4)17-18-29(28)41-5/h8-19,22,27H,6-7,20-21H2,1-5H3,(H,33,37).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-butan-2-ylbutanamide?
2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-butan-2-ylbutanamide has a molecular weight of 616.18 g/mol, XLogP of 5.27, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-butan-2-ylbutanamide is sourced from PubChem (CID 132753161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).