2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide

C28H31Cl2N3O4S — CID 133204862

IUPAC2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
SMILESCC(C)CNC(=O)C(C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H31Cl2N3O4S/c1-20(2)17-31-28(35)21(3)32(18-22-8-7-9-24(30)16-22)27(34)19-33(25-14-12-23(29)13-15-25)38(36,37)26-10-5-4-6-11-26/h4-16,20-21H,17-19H2,1-3H3,(H,31,35)
InChIKeyREOFJPVZXNHLDK-UHFFFAOYSA-N
MW576.55 g/mol
LogP5.38
Rot. Bonds11

About 2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide

2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide (PubChem CID 133204862) has the molecular formula C28H31Cl2N3O4S and a molecular weight of 576.55 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
PubChem CID133204862
Molecular FormulaC28H31Cl2N3O4S
Molecular Weight576.55 g/mol
Exact Mass575.14
IUPAC Name2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
SMILESCC(C)CNC(=O)C(C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H31Cl2N3O4S/c1-20(2)17-31-28(35)21(3)32(18-22-8-7-9-24(30)16-22)27(34)19-33(25-14-12-23(29)13-15-25)38(36,37)26-10-5-4-6-11-26/h4-16,20-21H,17-19H2,1-3H3,(H,31,35)
InChIKeyREOFJPVZXNHLDK-UHFFFAOYSA-N
XLogP5.38
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.55
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 100714233
(2S)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 100713919
2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 133204877
(2R)-2-[(3-chlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100716501
2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 133204871
2-[(3-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 133211419
(2R)-2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125066833
(2S)-2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 100713948
(2S)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 100713904
(2R)-2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 100614123
2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132752345
2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-propylpropanamide
CID 132643912

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide (CID 133204862) is 2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide is CC(C)CNC(=O)C(C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
The InChIKey is REOFJPVZXNHLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31Cl2N3O4S/c1-20(2)17-31-28(35)21(3)32(18-22-8-7-9-24(30)16-22)27(34)19-33(25-14-12-23(29)13-15-25)38(36,37)26-10-5-4-6-11-26/h4-16,20-21H,17-19H2,1-3H3,(H,31,35).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide has a molecular weight of 576.55 g/mol, XLogP of 5.38, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 133204862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).