N-butyl-2-[(4-chlorophenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide

C31H38ClN3O4S — CID 132746834

IUPACN-butyl-2-[(4-chlorophenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
SMILESCCCCNC(=O)C(CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C31H38ClN3O4S/c1-5-7-20-33-31(37)28(6-2)34(21-25-14-16-26(32)17-15-25)30(36)22-35(29-11-9-8-10-24(29)4)40(38,39)27-18-12-23(3)13-19-27/h8-19,28H,5-7,20-22H2,1-4H3,(H,33,37)
InChIKeyIFQMBEQZDMFRON-UHFFFAOYSA-N
MW584.18 g/mol
LogP5.88
Rot. Bonds13

About N-butyl-2-[(4-chlorophenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide

N-butyl-2-[(4-chlorophenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide (PubChem CID 132746834) has the molecular formula C31H38ClN3O4S and a molecular weight of 584.18 g/mol. Its IUPAC name is N-butyl-2-[(4-chlorophenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide.

Molecular Properties

Compound NameN-butyl-2-[(4-chlorophenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
PubChem CID132746834
Molecular FormulaC31H38ClN3O4S
Molecular Weight584.18 g/mol
Exact Mass583.23
IUPAC NameN-butyl-2-[(4-chlorophenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
SMILESCCCCNC(=O)C(CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C31H38ClN3O4S/c1-5-7-20-33-31(37)28(6-2)34(21-25-14-16-26(32)17-15-25)30(36)22-35(29-11-9-8-10-24(29)4)40(38,39)27-18-12-23(3)13-19-27/h8-19,28H,5-7,20-22H2,1-4H3,(H,33,37)
InChIKeyIFQMBEQZDMFRON-UHFFFAOYSA-N
XLogP5.88
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.18
LogP ≤ 55.88
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-[(4-chlorophenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-ethylbutanamide
CID 132689069
2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-butylbutanamide
CID 132738293
N-butyl-2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]butanamide
CID 132753643
2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methylbutanamide
CID 132686744
2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-butylbutanamide
CID 132746829
N-butyl-2-[(4-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]butanamide
CID 132751394
2-[benzyl-[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butylbutanamide
CID 132743282
(2R)-2-[(4-chlorophenyl)methyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100572338
(2S)-2-[benzyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100537876
(2R)-N-butyl-2-[(4-chlorophenyl)methyl-[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100636260
2-[(4-chlorophenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-ethylpropanamide
CID 132686648
N-butan-2-yl-2-[(4-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]amino]butanamide
CID 132751279

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(4-chlorophenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide?
The IUPAC name of N-butyl-2-[(4-chlorophenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide (CID 132746834) is N-butyl-2-[(4-chlorophenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide.
What is the SMILES notation for N-butyl-2-[(4-chlorophenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide?
The canonical SMILES for N-butyl-2-[(4-chlorophenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide is CCCCNC(=O)C(CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-butyl-2-[(4-chlorophenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide?
The InChIKey is IFQMBEQZDMFRON-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38ClN3O4S/c1-5-7-20-33-31(37)28(6-2)34(21-25-14-16-26(32)17-15-25)30(36)22-35(29-11-9-8-10-24(29)4)40(38,39)27-18-12-23(3)13-19-27/h8-19,28H,5-7,20-22H2,1-4H3,(H,33,37).
What are the key properties of N-butyl-2-[(4-chlorophenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide?
N-butyl-2-[(4-chlorophenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide has a molecular weight of 584.18 g/mol, XLogP of 5.88, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(4-chlorophenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide is sourced from PubChem (CID 132746834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).