2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide

C31H38ClN3O5S — CID 132695261

IUPAC2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)C(CC)N(Cc1ccccc1C)C(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C31H38ClN3O5S/c1-6-18-33-31(37)27(7-2)34(20-24-11-9-8-10-23(24)4)30(36)21-35(28-19-25(32)14-17-29(28)40-5)41(38,39)26-15-12-22(3)13-16-26/h8-17,19,27H,6-7,18,20-21H2,1-5H3,(H,33,37)
InChIKeyDVDNXVZLDHGYCL-UHFFFAOYSA-N
MW600.18 g/mol
LogP5.49
Rot. Bonds13

About 2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide

2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide (PubChem CID 132695261) has the molecular formula C31H38ClN3O5S and a molecular weight of 600.18 g/mol. Its IUPAC name is 2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
PubChem CID132695261
Molecular FormulaC31H38ClN3O5S
Molecular Weight600.18 g/mol
Exact Mass599.22
IUPAC Name2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)C(CC)N(Cc1ccccc1C)C(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C31H38ClN3O5S/c1-6-18-33-31(37)27(7-2)34(20-24-11-9-8-10-23(24)4)30(36)21-35(28-19-25(32)14-17-29(28)40-5)41(38,39)26-15-12-22(3)13-16-26/h8-17,19,27H,6-7,18,20-21H2,1-5H3,(H,33,37)
InChIKeyDVDNXVZLDHGYCL-UHFFFAOYSA-N
XLogP5.49
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.18
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100545170
(2S)-2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100565752
2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132693364
(2R)-2-[[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100545059
N-butyl-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 132758239
(2S)-2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100591851
(2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100584600
2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 132695259
2-[benzyl-[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132643210
2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132688068
2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132644620
N-butyl-2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 132753625

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide?
The IUPAC name of 2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide (CID 132695261) is 2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide.
What is the SMILES notation for 2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide?
The canonical SMILES for 2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide is CCCNC(=O)C(CC)N(Cc1ccccc1C)C(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide?
The InChIKey is DVDNXVZLDHGYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38ClN3O5S/c1-6-18-33-31(37)27(7-2)34(20-24-11-9-8-10-23(24)4)30(36)21-35(28-19-25(32)14-17-29(28)40-5)41(38,39)26-15-12-22(3)13-16-26/h8-17,19,27H,6-7,18,20-21H2,1-5H3,(H,33,37).
What are the key properties of 2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide?
2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide has a molecular weight of 600.18 g/mol, XLogP of 5.49, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide is sourced from PubChem (CID 132695261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).