2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-butylpropanamide

C31H39N3O4S — CID 132738299

IUPAC2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccccc1C)C(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H39N3O4S/c1-6-7-17-32-31(36)26(5)33(21-27-14-12-11-13-25(27)4)30(35)22-34(28-19-23(2)18-24(3)20-28)39(37,38)29-15-9-8-10-16-29/h8-16,18-20,26H,6-7,17,21-22H2,1-5H3,(H,32,36)
InChIKeyKJOKLCXJQPCOAX-UHFFFAOYSA-N
MW549.74 g/mol
LogP5.14
Rot. Bonds12

About 2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-butylpropanamide

2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-butylpropanamide (PubChem CID 132738299) has the molecular formula C31H39N3O4S and a molecular weight of 549.74 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-butylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-butylpropanamide
PubChem CID132738299
Molecular FormulaC31H39N3O4S
Molecular Weight549.74 g/mol
Exact Mass549.27
IUPAC Name2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccccc1C)C(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H39N3O4S/c1-6-7-17-32-31(36)26(5)33(21-27-14-12-11-13-25(27)4)30(35)22-34(28-19-23(2)18-24(3)20-28)39(37,38)29-15-9-8-10-16-29/h8-16,18-20,26H,6-7,17,21-22H2,1-5H3,(H,32,36)
InChIKeyKJOKLCXJQPCOAX-UHFFFAOYSA-N
XLogP5.14
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.74
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-butyl-2-[[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 132741678
2-[[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylpropanamide
CID 132687811
(2S)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100586073
(2R)-N-butyl-2-[[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100586852
2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-butylpropanamide
CID 132752759
2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-butylpropanamide
CID 132739934
2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132687819
2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-ethylpropanamide
CID 132622859
2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-ethylpropanamide
CID 132690008
2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 132694220
(2S)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100585994
2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-butylpropanamide
CID 132743395

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-butylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-butylpropanamide (CID 132738299) is 2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-butylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-butylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-butylpropanamide is CCCCNC(=O)C(C)N(Cc1ccccc1C)C(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-butylpropanamide?
The InChIKey is KJOKLCXJQPCOAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O4S/c1-6-7-17-32-31(36)26(5)33(21-27-14-12-11-13-25(27)4)30(35)22-34(28-19-23(2)18-24(3)20-28)39(37,38)29-15-9-8-10-16-29/h8-16,18-20,26H,6-7,17,21-22H2,1-5H3,(H,32,36).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-butylpropanamide?
2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-butylpropanamide has a molecular weight of 549.74 g/mol, XLogP of 5.14, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-butylpropanamide is sourced from PubChem (CID 132738299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).