2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide

C28H31Cl2N3O4S — CID 132692339

IUPAC2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)C(CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H31Cl2N3O4S/c1-3-18-31-28(35)26(4-2)32(19-21-10-8-9-13-25(21)30)27(34)20-33(23-16-14-22(29)15-17-23)38(36,37)24-11-6-5-7-12-24/h5-17,26H,3-4,18-20H2,1-2H3,(H,31,35)
InChIKeyHSLSMVJCIWFLNQ-UHFFFAOYSA-N
MW576.55 g/mol
LogP5.52
Rot. Bonds12

About 2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide

2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide (PubChem CID 132692339) 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]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
PubChem CID132692339
Molecular FormulaC28H31Cl2N3O4S
Molecular Weight576.55 g/mol
Exact Mass575.14
IUPAC Name2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)C(CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H31Cl2N3O4S/c1-3-18-31-28(35)26(4-2)32(19-21-10-8-9-13-25(21)30)27(34)20-33(23-16-14-22(29)15-17-23)38(36,37)24-11-6-5-7-12-24/h5-17,26H,3-4,18-20H2,1-2H3,(H,31,35)
InChIKeyHSLSMVJCIWFLNQ-UHFFFAOYSA-N
XLogP5.52
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.55
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100564408
2-[(2-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 132688993
2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 132695697
(2S)-2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100564911
2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 132696367
(2S)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100564512
2-[benzyl-[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 132686473
(2R)-2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100584550
(2S)-2-[(2-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100566868
2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 132694181
(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
CID 100577888
(2S)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100565505

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide (CID 132692339) is 2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide is CCCNC(=O)C(CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide?
The InChIKey is HSLSMVJCIWFLNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31Cl2N3O4S/c1-3-18-31-28(35)26(4-2)32(19-21-10-8-9-13-25(21)30)27(34)20-33(23-16-14-22(29)15-17-23)38(36,37)24-11-6-5-7-12-24/h5-17,26H,3-4,18-20H2,1-2H3,(H,31,35).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide?
2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide has a molecular weight of 576.55 g/mol, XLogP of 5.52, 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)-4-chloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide is sourced from PubChem (CID 132692339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).