2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide

C34H35Cl2N3O4S — CID 132643823

IUPAC2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
SMILESCCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C34H35Cl2N3O4S/c1-3-20-37-34(41)32(22-26-11-5-4-6-12-26)38(23-27-13-7-8-15-31(27)36)33(40)24-39(29-14-9-10-25(2)21-29)44(42,43)30-18-16-28(35)17-19-30/h4-19,21,32H,3,20,22-24H2,1-2H3,(H,37,41)
InChIKeyOQJRGFRVCNLHRS-UHFFFAOYSA-N
MW652.64 g/mol
LogP6.66
Rot. Bonds13

About 2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide

2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide (PubChem CID 132643823) has the molecular formula C34H35Cl2N3O4S and a molecular weight of 652.64 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
PubChem CID132643823
Molecular FormulaC34H35Cl2N3O4S
Molecular Weight652.64 g/mol
Exact Mass651.17
IUPAC Name2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
SMILESCCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C34H35Cl2N3O4S/c1-3-20-37-34(41)32(22-26-11-5-4-6-12-26)38(23-27-13-7-8-15-31(27)36)33(40)24-39(29-14-9-10-25(2)21-29)44(42,43)30-18-16-28(35)17-19-30/h4-19,21,32H,3,20,22-24H2,1-2H3,(H,37,41)
InChIKeyOQJRGFRVCNLHRS-UHFFFAOYSA-N
XLogP6.66
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.64
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100607085
2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132636310
N-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133204372
2-[(3-chlorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132641062
(2R)-2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]-N-propylbutanamide
CID 100540567
2-[benzyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132635164
2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 133255595
2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132641023
2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132635140
(2R)-N-butyl-2-[(4-chlorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100632963
2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132645571
2-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132645076

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide?
The IUPAC name of 2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide (CID 132643823) is 2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide?
The canonical SMILES for 2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide is CCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide?
The InChIKey is OQJRGFRVCNLHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35Cl2N3O4S/c1-3-20-37-34(41)32(22-26-11-5-4-6-12-26)38(23-27-13-7-8-15-31(27)36)33(40)24-39(29-14-9-10-25(2)21-29)44(42,43)30-18-16-28(35)17-19-30/h4-19,21,32H,3,20,22-24H2,1-2H3,(H,37,41).
What are the key properties of 2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide?
2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide has a molecular weight of 652.64 g/mol, XLogP of 6.66, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide is sourced from PubChem (CID 132643823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).