2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide

C31H39N3O4S — CID 132687729

IUPAC2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)C(CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(C)c1C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H39N3O4S/c1-6-20-32-31(36)28(7-2)33(21-26-18-16-23(3)17-19-26)30(35)22-34(29-15-11-12-24(4)25(29)5)39(37,38)27-13-9-8-10-14-27/h8-19,28H,6-7,20-22H2,1-5H3,(H,32,36)
InChIKeyDTQNVQBBEDVNHZ-UHFFFAOYSA-N
MW549.74 g/mol
LogP5.14
Rot. Bonds12

About 2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide

2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide (PubChem CID 132687729) has the molecular formula C31H39N3O4S and a molecular weight of 549.74 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
PubChem CID132687729
Molecular FormulaC31H39N3O4S
Molecular Weight549.74 g/mol
Exact Mass549.27
IUPAC Name2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)C(CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(C)c1C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H39N3O4S/c1-6-20-32-31(36)28(7-2)33(21-26-18-16-23(3)17-19-26)30(35)22-34(29-15-11-12-24(4)25(29)5)39(37,38)27-13-9-8-10-14-27/h8-19,28H,6-7,20-22H2,1-5H3,(H,32,36)
InChIKeyDTQNVQBBEDVNHZ-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

Analyze 2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100618962
2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butylbutanamide
CID 132741707
(2S)-2-[benzyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100537876
2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 132695743
2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-butylbutanamide
CID 132738293
(2S)-2-[(3,4-dichlorophenyl)methyl-[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100592986
(2R)-2-[benzyl-[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
CID 100730585
(2S)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100632713
2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132693347
(2S)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100557868
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 100681729
2-[(2,6-dichlorophenyl)methyl-[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 132696869

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide (CID 132687729) is 2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide is CCCNC(=O)C(CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(C)c1C)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide?
The InChIKey is DTQNVQBBEDVNHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O4S/c1-6-20-32-31(36)28(7-2)33(21-26-18-16-23(3)17-19-26)30(35)22-34(29-15-11-12-24(4)25(29)5)39(37,38)27-13-9-8-10-14-27/h8-19,28H,6-7,20-22H2,1-5H3,(H,32,36).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide?
2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide 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)-2,3-dimethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide is sourced from PubChem (CID 132687729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).