2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide

C31H36N4O7S — CID 132637141

IUPAC2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide
SMILESCCC(C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H36N4O7S/c1-3-29(31(37)32-24-12-7-8-13-24)33(21-23-11-9-16-27(19-23)42-2)30(36)22-34(25-14-10-15-26(20-25)35(38)39)43(40,41)28-17-5-4-6-18-28/h4-6,9-11,14-20,24,29H,3,7-8,12-13,21-22H2,1-2H3,(H,32,37)
InChIKeyNHTJOMRDSXUEFF-UHFFFAOYSA-N
MW608.72 g/mol
LogP4.66
Rot. Bonds13

About 2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide

2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide (PubChem CID 132637141) has the molecular formula C31H36N4O7S and a molecular weight of 608.72 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide
PubChem CID132637141
Molecular FormulaC31H36N4O7S
Molecular Weight608.72 g/mol
Exact Mass608.23
IUPAC Name2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide
SMILESCCC(C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H36N4O7S/c1-3-29(31(37)32-24-12-7-8-13-24)33(21-23-11-9-16-27(19-23)42-2)30(36)22-34(25-14-10-15-26(20-25)35(38)39)43(40,41)28-17-5-4-6-18-28/h4-6,9-11,14-20,24,29H,3,7-8,12-13,21-22H2,1-2H3,(H,32,37)
InChIKeyNHTJOMRDSXUEFF-UHFFFAOYSA-N
XLogP4.66
TPSA139.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.72
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100595440
2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132639622
(2R)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100605511
(2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 100590828
2-[benzyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide
CID 132631484
2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132636993
(2S)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100588947
(2S)-2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100592789
(2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125099470
(2R)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100601788
2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 133200948
N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 132636638

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide (CID 132637141) is 2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide is CCC(C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide?
The InChIKey is NHTJOMRDSXUEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O7S/c1-3-29(31(37)32-24-12-7-8-13-24)33(21-23-11-9-16-27(19-23)42-2)30(36)22-34(25-14-10-15-26(20-25)35(38)39)43(40,41)28-17-5-4-6-18-28/h4-6,9-11,14-20,24,29H,3,7-8,12-13,21-22H2,1-2H3,(H,32,37).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide?
2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide has a molecular weight of 608.72 g/mol, XLogP of 4.66, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide is sourced from PubChem (CID 132637141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).