2-[(2-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-propylpropanamide

C34H36ClN3O5S — CID 132697748

IUPAC2-[(2-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C34H36ClN3O5S/c1-4-22-36-34(40)26(3)37(23-27-10-8-9-13-32(27)35)33(39)24-38(44(41,42)31-20-14-25(2)15-21-31)28-16-18-30(19-17-28)43-29-11-6-5-7-12-29/h5-21,26H,4,22-24H2,1-3H3,(H,36,40)
InChIKeyFPIDOOACEJXCMB-UHFFFAOYSA-N
MW634.20 g/mol
LogP6.58
Rot. Bonds13

About 2-[(2-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-propylpropanamide

2-[(2-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-propylpropanamide (PubChem CID 132697748) has the molecular formula C34H36ClN3O5S and a molecular weight of 634.20 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-propylpropanamide.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-propylpropanamide
PubChem CID132697748
Molecular FormulaC34H36ClN3O5S
Molecular Weight634.20 g/mol
Exact Mass633.21
IUPAC Name2-[(2-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C34H36ClN3O5S/c1-4-22-36-34(40)26(3)37(23-27-10-8-9-13-32(27)35)33(39)24-38(44(41,42)31-20-14-25(2)15-21-31)28-16-18-30(19-17-28)43-29-11-6-5-7-12-29/h5-21,26H,4,22-24H2,1-3H3,(H,36,40)
InChIKeyFPIDOOACEJXCMB-UHFFFAOYSA-N
XLogP6.58
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.20
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132686588
2-[(4-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-propylpropanamide
CID 132696548
2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylpropanamide
CID 132691710
(2S)-2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100514995
2-[(2-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 132644450
2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-propylpropanamide
CID 132695973
2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-benzylamino]-N-propylpropanamide
CID 132693473
(2R)-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100565582
(2R)-2-[(2-chlorophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 125081483
2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 132692434
2-[(2-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 132688993
(2S)-2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100564408

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-propylpropanamide?
The IUPAC name of 2-[(2-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-propylpropanamide (CID 132697748) is 2-[(2-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-propylpropanamide.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-propylpropanamide?
The canonical SMILES for 2-[(2-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-propylpropanamide is CCCNC(=O)C(C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[(2-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-propylpropanamide?
The InChIKey is FPIDOOACEJXCMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36ClN3O5S/c1-4-22-36-34(40)26(3)37(23-27-10-8-9-13-32(27)35)33(39)24-38(44(41,42)31-20-14-25(2)15-21-31)28-16-18-30(19-17-28)43-29-11-6-5-7-12-29/h5-21,26H,4,22-24H2,1-3H3,(H,36,40).
What are the key properties of 2-[(2-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-propylpropanamide?
2-[(2-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-propylpropanamide has a molecular weight of 634.20 g/mol, XLogP of 6.58, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-propylpropanamide is sourced from PubChem (CID 132697748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).