(2R)-2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-benzylamino]-N-propylbutanamide

C28H32ClN3O4S — CID 100537223

IUPAC(2R)-2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-benzylamino]-N-propylbutanamide
SMILESCCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H32ClN3O4S/c1-3-19-30-28(34)25(4-2)31(20-22-13-7-5-8-14-22)27(33)21-32(26-18-12-11-17-24(26)29)37(35,36)23-15-9-6-10-16-23/h5-18,25H,3-4,19-21H2,1-2H3,(H,30,34)/t25-/m1/s1
InChIKeyOZPAURQIDPDINZ-RUZDIDTESA-N
MW542.10 g/mol
LogP4.87
Rot. Bonds12

About (2R)-2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-benzylamino]-N-propylbutanamide

(2R)-2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-benzylamino]-N-propylbutanamide (PubChem CID 100537223) has the molecular formula C28H32ClN3O4S and a molecular weight of 542.10 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-benzylamino]-N-propylbutanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-benzylamino]-N-propylbutanamide
PubChem CID100537223
Molecular FormulaC28H32ClN3O4S
Molecular Weight542.10 g/mol
Exact Mass541.18
IUPAC Name(2R)-2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-benzylamino]-N-propylbutanamide
SMILESCCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H32ClN3O4S/c1-3-19-30-28(34)25(4-2)31(20-22-13-7-5-8-14-22)27(33)21-32(26-18-12-11-17-24(26)29)37(35,36)23-15-9-6-10-16-23/h5-18,25H,3-4,19-21H2,1-2H3,(H,30,34)/t25-/m1/s1
InChIKeyOZPAURQIDPDINZ-RUZDIDTESA-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

Analyze (2R)-2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-benzylamino]-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-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100558529
(2S)-2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100558538
2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-benzylamino]-N-propylpropanamide
CID 132684281
(2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-benzylamino]-N-propylbutanamide
CID 100541701
(2S)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100564512
(2R)-2-[benzyl-[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100541734
(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100571538
2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-benzylamino]-N-ethylbutanamide
CID 132690154
(2S)-2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
CID 100578688
(2R)-2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-benzylamino]-N-propylbutanamide
CID 100537703
2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 132694088
2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-butylbutanamide
CID 132747378

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-benzylamino]-N-propylbutanamide?
The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-benzylamino]-N-propylbutanamide (CID 100537223) is (2R)-2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-benzylamino]-N-propylbutanamide.
What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-benzylamino]-N-propylbutanamide?
The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-benzylamino]-N-propylbutanamide is CCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-benzylamino]-N-propylbutanamide?
The InChIKey is OZPAURQIDPDINZ-RUZDIDTESA-N. The full InChI is InChI=1S/C28H32ClN3O4S/c1-3-19-30-28(34)25(4-2)31(20-22-13-7-5-8-14-22)27(33)21-32(26-18-12-11-17-24(26)29)37(35,36)23-15-9-6-10-16-23/h5-18,25H,3-4,19-21H2,1-2H3,(H,30,34)/t25-/m1/s1.
What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-benzylamino]-N-propylbutanamide?
(2R)-2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-benzylamino]-N-propylbutanamide 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 (2R)-2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-benzylamino]-N-propylbutanamide is sourced from PubChem (CID 100537223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).