2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylbutanamide

C27H30ClN3O5S — CID 132687003

IUPAC2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylbutanamide
SMILESCCC(C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H30ClN3O5S/c1-4-25(27(33)29-2)30(18-20-10-8-13-23(16-20)36-3)26(32)19-31(22-12-9-11-21(28)17-22)37(34,35)24-14-6-5-7-15-24/h5-17,25H,4,18-19H2,1-3H3,(H,29,33)
InChIKeyIAIKEYSKLGDDPQ-UHFFFAOYSA-N
MW544.07 g/mol
LogP4.10
Rot. Bonds11

About 2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylbutanamide

2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylbutanamide (PubChem CID 132687003) has the molecular formula C27H30ClN3O5S and a molecular weight of 544.07 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylbutanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylbutanamide
PubChem CID132687003
Molecular FormulaC27H30ClN3O5S
Molecular Weight544.07 g/mol
Exact Mass543.16
IUPAC Name2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylbutanamide
SMILESCCC(C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H30ClN3O5S/c1-4-25(27(33)29-2)30(18-20-10-8-13-23(16-20)36-3)26(32)19-31(22-12-9-11-21(28)17-22)37(34,35)24-14-6-5-7-15-24/h5-17,25H,4,18-19H2,1-3H3,(H,29,33)
InChIKeyIAIKEYSKLGDDPQ-UHFFFAOYSA-N
XLogP4.10
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.07
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butylbutanamide
CID 132747393
(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 125103817
2-[(3-methoxyphenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide
CID 132686111
2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylbutanamide
CID 132692601
(2R)-2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100608256
2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 133200922
2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 132695857
2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methylbutanamide
CID 132692668
2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylbutanamide
CID 132689472
2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butylbutanamide
CID 132746018
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 125102620
2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butylbutanamide
CID 132632185

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylbutanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylbutanamide (CID 132687003) is 2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylbutanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylbutanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylbutanamide is CCC(C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylbutanamide?
The InChIKey is IAIKEYSKLGDDPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O5S/c1-4-25(27(33)29-2)30(18-20-10-8-13-23(16-20)36-3)26(32)19-31(22-12-9-11-21(28)17-22)37(34,35)24-14-6-5-7-15-24/h5-17,25H,4,18-19H2,1-3H3,(H,29,33).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylbutanamide?
2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylbutanamide has a molecular weight of 544.07 g/mol, XLogP of 4.10, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylbutanamide is sourced from PubChem (CID 132687003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).