(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-benzylamino]-N-propylbutanamide

C29H34ClN3O5S — CID 100537672

IUPAC(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-benzylamino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H34ClN3O5S/c1-4-18-31-29(35)26(5-2)32(20-22-12-8-6-9-13-22)28(34)21-33(23-16-17-27(38-3)25(30)19-23)39(36,37)24-14-10-7-11-15-24/h6-17,19,26H,4-5,18,20-21H2,1-3H3,(H,31,35)/t26-/m0/s1
InChIKeyZIODGKOFURULDB-SANMLTNESA-N
MW572.13 g/mol
LogP4.88
Rot. Bonds13

About (2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-benzylamino]-N-propylbutanamide

(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-benzylamino]-N-propylbutanamide (PubChem CID 100537672) has the molecular formula C29H34ClN3O5S and a molecular weight of 572.13 g/mol. Its IUPAC name is (2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-benzylamino]-N-propylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-benzylamino]-N-propylbutanamide
PubChem CID100537672
Molecular FormulaC29H34ClN3O5S
Molecular Weight572.13 g/mol
Exact Mass571.19
IUPAC Name(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-benzylamino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H34ClN3O5S/c1-4-18-31-29(35)26(5-2)32(20-22-12-8-6-9-13-22)28(34)21-33(23-16-17-27(38-3)25(30)19-23)39(36,37)24-14-10-7-11-15-24/h6-17,19,26H,4-5,18,20-21H2,1-3H3,(H,31,35)/t26-/m0/s1
InChIKeyZIODGKOFURULDB-SANMLTNESA-N
XLogP4.88
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.13
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-benzylamino]-N-propylbutanamide
CID 132692519
(2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-benzylamino]-N-propylbutanamide
CID 100537786
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylbutanamide
CID 132692142
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-methylbutanamide
CID 132692621
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 133200608
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-benzylamino]-N-propylbutanamide
CID 100540693
(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-benzylamino]-N-propylbutanamide
CID 100540703
(2R)-2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100606438
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-propylpropanamide
CID 132634212
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100700424
(2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
CID 100578085
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132643955

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-benzylamino]-N-propylbutanamide?
The IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-benzylamino]-N-propylbutanamide (CID 100537672) is (2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-benzylamino]-N-propylbutanamide.
What is the SMILES notation for (2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-benzylamino]-N-propylbutanamide?
The canonical SMILES for (2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-benzylamino]-N-propylbutanamide is CCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-benzylamino]-N-propylbutanamide?
The InChIKey is ZIODGKOFURULDB-SANMLTNESA-N. The full InChI is InChI=1S/C29H34ClN3O5S/c1-4-18-31-29(35)26(5-2)32(20-22-12-8-6-9-13-22)28(34)21-33(23-16-17-27(38-3)25(30)19-23)39(36,37)24-14-10-7-11-15-24/h6-17,19,26H,4-5,18,20-21H2,1-3H3,(H,31,35)/t26-/m0/s1.
What are the key properties of (2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-benzylamino]-N-propylbutanamide?
(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-benzylamino]-N-propylbutanamide has a molecular weight of 572.13 g/mol, XLogP of 4.88, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-benzylamino]-N-propylbutanamide is sourced from PubChem (CID 100537672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).