2-[(4-chlorophenyl)methyl-[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide

C28H30Cl3N3O4S — CID 132637509

IUPAC2-[(4-chlorophenyl)methyl-[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
SMILESCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O
InChIInChI=1S/C28H30Cl3N3O4S/c1-3-15-32-28(36)26(16-20-7-5-4-6-8-20)33(18-21-9-11-22(29)12-10-21)27(35)19-34(39(2,37)38)25-14-13-23(30)17-24(25)31/h4-14,17,26H,3,15-16,18-19H2,1-2H3,(H,32,36)
InChIKeyNKEOHQIFMAIKEA-UHFFFAOYSA-N
MW610.99 g/mol
LogP5.58
Rot. Bonds12

About 2-[(4-chlorophenyl)methyl-[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide

2-[(4-chlorophenyl)methyl-[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide (PubChem CID 132637509) has the molecular formula C28H30Cl3N3O4S and a molecular weight of 610.99 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl-[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
PubChem CID132637509
Molecular FormulaC28H30Cl3N3O4S
Molecular Weight610.99 g/mol
Exact Mass609.10
IUPAC Name2-[(4-chlorophenyl)methyl-[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
SMILESCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O
InChIInChI=1S/C28H30Cl3N3O4S/c1-3-15-32-28(36)26(16-20-7-5-4-6-8-20)33(18-21-9-11-22(29)12-10-21)27(35)19-34(39(2,37)38)25-14-13-23(30)17-24(25)31/h4-14,17,26H,3,15-16,18-19H2,1-2H3,(H,32,36)
InChIKeyNKEOHQIFMAIKEA-UHFFFAOYSA-N
XLogP5.58
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.99
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[benzyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132631400
(2S)-2-[benzyl-[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 100661049
(2S)-N-butyl-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100658359
2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 133201081
2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132639339
(2R)-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100687824
2-[(4-chlorophenyl)methyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132630263
2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 133255660
(2R)-N-butyl-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100595299
2-[(3,4-dichlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 133256068
2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133192192
(2S)-2-[(4-bromophenyl)methyl-[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
CID 125108608

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl-[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide?
The IUPAC name of 2-[(4-chlorophenyl)methyl-[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide (CID 132637509) is 2-[(4-chlorophenyl)methyl-[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl-[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide?
The canonical SMILES for 2-[(4-chlorophenyl)methyl-[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide is CCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O.
What is the InChIKey of 2-[(4-chlorophenyl)methyl-[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide?
The InChIKey is NKEOHQIFMAIKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl3N3O4S/c1-3-15-32-28(36)26(16-20-7-5-4-6-8-20)33(18-21-9-11-22(29)12-10-21)27(35)19-34(39(2,37)38)25-14-13-23(30)17-24(25)31/h4-14,17,26H,3,15-16,18-19H2,1-2H3,(H,32,36).
What are the key properties of 2-[(4-chlorophenyl)methyl-[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide?
2-[(4-chlorophenyl)methyl-[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide has a molecular weight of 610.99 g/mol, XLogP of 5.58, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl-[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide is sourced from PubChem (CID 132637509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).