2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide

C31H39N3O4S — CID 132738102

IUPAC2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
SMILESCCc1ccccc1N(CC(=O)N(Cc1ccc(C)cc1)C(C)C(=O)NCC(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H39N3O4S/c1-6-27-12-10-11-15-29(27)34(39(37,38)28-13-8-7-9-14-28)22-30(35)33(21-26-18-16-24(4)17-19-26)25(5)31(36)32-20-23(2)3/h7-19,23,25H,6,20-22H2,1-5H3,(H,32,36)
InChIKeyXMWUGERIUQMYJB-UHFFFAOYSA-N
MW549.74 g/mol
LogP4.94
Rot. Bonds12

About 2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide

2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide (PubChem CID 132738102) has the molecular formula C31H39N3O4S and a molecular weight of 549.74 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
PubChem CID132738102
Molecular FormulaC31H39N3O4S
Molecular Weight549.74 g/mol
Exact Mass549.27
IUPAC Name2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
SMILESCCc1ccccc1N(CC(=O)N(Cc1ccc(C)cc1)C(C)C(=O)NCC(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H39N3O4S/c1-6-27-12-10-11-15-29(27)34(39(37,38)28-13-8-7-9-14-28)22-30(35)33(21-26-18-16-24(4)17-19-26)25(5)31(36)32-20-23(2)3/h7-19,23,25H,6,20-22H2,1-5H3,(H,32,36)
InChIKeyXMWUGERIUQMYJB-UHFFFAOYSA-N
XLogP4.94
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.74
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[benzyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125089691
2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-benzylamino]-N-ethylpropanamide
CID 132681026
2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-benzylamino]-N-(2-methylpropyl)propanamide
CID 132731435
2-[(4-bromophenyl)methyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132638179
2-[benzyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132742066
2-[benzyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132735964
(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 125047926
(2R)-2-[benzyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125078161
2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-ethylpropanamide
CID 132686646
2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132739304
(2R)-2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125066833
2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132741979

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide (CID 132738102) is 2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide is CCc1ccccc1N(CC(=O)N(Cc1ccc(C)cc1)C(C)C(=O)NCC(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
The InChIKey is XMWUGERIUQMYJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O4S/c1-6-27-12-10-11-15-29(27)34(39(37,38)28-13-8-7-9-14-28)22-30(35)33(21-26-18-16-24(4)17-19-26)25(5)31(36)32-20-23(2)3/h7-19,23,25H,6,20-22H2,1-5H3,(H,32,36).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide has a molecular weight of 549.74 g/mol, XLogP of 4.94, 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-ethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 132738102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).