2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-butylpropanamide

C28H32ClN3O4S — CID 132736431

IUPAC2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H32ClN3O4S/c1-3-4-19-30-28(34)22(2)31(20-23-13-11-12-18-26(23)29)27(33)21-32(24-14-7-5-8-15-24)37(35,36)25-16-9-6-10-17-25/h5-18,22H,3-4,19-21H2,1-2H3,(H,30,34)
InChIKeyWIYMIUIJTUWUSM-UHFFFAOYSA-N
MW542.10 g/mol
LogP4.87
Rot. Bonds12

About 2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-butylpropanamide

2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-butylpropanamide (PubChem CID 132736431) has the molecular formula C28H32ClN3O4S and a molecular weight of 542.10 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-butylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-butylpropanamide
PubChem CID132736431
Molecular FormulaC28H32ClN3O4S
Molecular Weight542.10 g/mol
Exact Mass541.18
IUPAC Name2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H32ClN3O4S/c1-3-4-19-30-28(34)22(2)31(20-23-13-11-12-18-26(23)29)27(33)21-32(24-14-7-5-8-15-24)37(35,36)25-16-9-6-10-17-25/h5-18,22H,3-4,19-21H2,1-2H3,(H,30,34)
InChIKeyWIYMIUIJTUWUSM-UHFFFAOYSA-N
XLogP4.87
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.10
LogP ≤ 54.87
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

2-[(2-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132686588
(2S)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100607049
2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-butylpropanamide
CID 132736432
2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylpropanamide
CID 132690040
(2R)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100670409
2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylpropanamide
CID 132691710
2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butylpropanamide
CID 132753660
2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylpropanamide
CID 132689986
2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-butylpropanamide
CID 132748392
2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-butylpropanamide
CID 132739934
2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butylpropanamide
CID 132752391
2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 133258490

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-butylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-butylpropanamide (CID 132736431) is 2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-butylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-butylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-butylpropanamide is CCCCNC(=O)C(C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-butylpropanamide?
The InChIKey is WIYMIUIJTUWUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN3O4S/c1-3-4-19-30-28(34)22(2)31(20-23-13-11-12-18-26(23)29)27(33)21-32(24-14-7-5-8-15-24)37(35,36)25-16-9-6-10-17-25/h5-18,22H,3-4,19-21H2,1-2H3,(H,30,34).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-butylpropanamide?
2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-butylpropanamide has a molecular weight of 542.10 g/mol, XLogP of 4.87, 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)anilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-butylpropanamide is sourced from PubChem (CID 132736431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).