2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-propylbutanamide

C35H37Cl2N3O5S — CID 132698671

IUPAC2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)C(CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C35H37Cl2N3O5S/c1-4-21-38-35(42)33(5-2)39(23-26-13-20-31(36)32(37)22-26)34(41)24-40(46(43,44)30-18-11-25(3)12-19-30)27-14-16-29(17-15-27)45-28-9-7-6-8-10-28/h6-20,22,33H,4-5,21,23-24H2,1-3H3,(H,38,42)
InChIKeyRTNRGZVJLNEGDP-UHFFFAOYSA-N
MW682.67 g/mol
LogP7.62
Rot. Bonds14

About 2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-propylbutanamide

2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-propylbutanamide (PubChem CID 132698671) has the molecular formula C35H37Cl2N3O5S and a molecular weight of 682.67 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-propylbutanamide
PubChem CID132698671
Molecular FormulaC35H37Cl2N3O5S
Molecular Weight682.67 g/mol
Exact Mass681.18
IUPAC Name2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)C(CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C35H37Cl2N3O5S/c1-4-21-38-35(42)33(5-2)39(23-26-13-20-31(36)32(37)22-26)34(41)24-40(46(43,44)30-18-11-25(3)12-19-30)27-14-16-29(17-15-27)45-28-9-7-6-8-10-28/h6-20,22,33H,4-5,21,23-24H2,1-3H3,(H,38,42)
InChIKeyRTNRGZVJLNEGDP-UHFFFAOYSA-N
XLogP7.62
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.67
LogP ≤ 57.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]butanamide
CID 100733177
(2S)-N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide
CID 100695755
(2S)-2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100595010
(2R)-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100592918
(2R)-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-propylbutanamide
CID 100610135
2-[(3,4-dichlorophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 133255941
2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide
CID 132692486
N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 132753694
2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butan-2-ylbutanamide
CID 132759154
(2S)-2-[(3,4-dichlorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100591425
2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 133255952
2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 132698422

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-propylbutanamide?
The IUPAC name of 2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-propylbutanamide (CID 132698671) is 2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-propylbutanamide.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-propylbutanamide?
The canonical SMILES for 2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-propylbutanamide is CCCNC(=O)C(CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-propylbutanamide?
The InChIKey is RTNRGZVJLNEGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37Cl2N3O5S/c1-4-21-38-35(42)33(5-2)39(23-26-13-20-31(36)32(37)22-26)34(41)24-40(46(43,44)30-18-11-25(3)12-19-30)27-14-16-29(17-15-27)45-28-9-7-6-8-10-28/h6-20,22,33H,4-5,21,23-24H2,1-3H3,(H,38,42).
What are the key properties of 2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-propylbutanamide?
2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-propylbutanamide has a molecular weight of 682.67 g/mol, XLogP of 7.62, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-propylbutanamide is sourced from PubChem (CID 132698671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).