(2S)-2-[(2-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide

C29H34ClN3O5S — CID 100566868

IUPAC(2S)-2-[(2-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C29H34ClN3O5S/c1-4-19-31-29(35)27(5-2)32(20-22-11-9-10-14-26(22)30)28(34)21-33(23-12-7-6-8-13-23)39(36,37)25-17-15-24(38-3)16-18-25/h6-18,27H,4-5,19-21H2,1-3H3,(H,31,35)/t27-/m0/s1
InChIKeyHEOZSDFOKZOTNE-MHZLTWQESA-N
MW572.13 g/mol
LogP4.88
Rot. Bonds13

About (2S)-2-[(2-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide

(2S)-2-[(2-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide (PubChem CID 100566868) has the molecular formula C29H34ClN3O5S and a molecular weight of 572.13 g/mol. Its IUPAC name is (2S)-2-[(2-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2S)-2-[(2-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
PubChem CID100566868
Molecular FormulaC29H34ClN3O5S
Molecular Weight572.13 g/mol
Exact Mass571.19
IUPAC Name(2S)-2-[(2-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C29H34ClN3O5S/c1-4-19-31-29(35)27(5-2)32(20-22-11-9-10-14-26(22)30)28(34)21-33(23-12-7-6-8-13-23)39(36,37)25-17-15-24(38-3)16-18-25/h6-18,27H,4-5,19-21H2,1-3H3,(H,31,35)/t27-/m0/s1
InChIKeyHEOZSDFOKZOTNE-MHZLTWQESA-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

(2R)-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100586502
2-[(2-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 132688993
(2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 125085609
(2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 125085610
2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132747243
2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 132692339
(2R)-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100565582
2-[(2-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-ethylbutanamide
CID 132691681
(2S)-2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100564408
2-[(2-chlorophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide
CID 132689459
(2S)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100571706
(2R)-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100586725

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide?
The IUPAC name of (2S)-2-[(2-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide (CID 100566868) is (2S)-2-[(2-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide.
What is the SMILES notation for (2S)-2-[(2-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide?
The canonical SMILES for (2S)-2-[(2-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide is CCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of (2S)-2-[(2-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide?
The InChIKey is HEOZSDFOKZOTNE-MHZLTWQESA-N. The full InChI is InChI=1S/C29H34ClN3O5S/c1-4-19-31-29(35)27(5-2)32(20-22-11-9-10-14-26(22)30)28(34)21-33(23-12-7-6-8-13-23)39(36,37)25-17-15-24(38-3)16-18-25/h6-18,27H,4-5,19-21H2,1-3H3,(H,31,35)/t27-/m0/s1.
What are the key properties of (2S)-2-[(2-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide?
(2S)-2-[(2-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-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-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide is sourced from PubChem (CID 100566868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).