2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

C36H40ClN3O4S — CID 133233262

IUPAC2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
SMILESCc1ccc(CN(C(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(C)cc2)C(Cc2ccccc2)C(=O)NCC(C)C)cc1
InChIInChI=1S/C36H40ClN3O4S/c1-26(2)23-38-36(42)34(21-29-9-6-5-7-10-29)39(24-30-17-13-27(3)14-18-30)35(41)25-40(32-12-8-11-31(37)22-32)45(43,44)33-19-15-28(4)16-20-33/h5-20,22,26,34H,21,23-25H2,1-4H3,(H,38,42)
InChIKeyKAVITKGFEAEMOI-UHFFFAOYSA-N
MW646.25 g/mol
LogP6.56
Rot. Bonds13

About 2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (PubChem CID 133233262) has the molecular formula C36H40ClN3O4S and a molecular weight of 646.25 g/mol. Its IUPAC name is 2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
PubChem CID133233262
Molecular FormulaC36H40ClN3O4S
Molecular Weight646.25 g/mol
Exact Mass645.24
IUPAC Name2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
SMILESCc1ccc(CN(C(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(C)cc2)C(Cc2ccccc2)C(=O)NCC(C)C)cc1
InChIInChI=1S/C36H40ClN3O4S/c1-26(2)23-38-36(42)34(21-29-9-6-5-7-10-29)39(24-30-17-13-27(3)14-18-30)35(41)25-40(32-12-8-11-31(37)22-32)45(43,44)33-19-15-28(4)16-20-33/h5-20,22,26,34H,21,23-25H2,1-4H3,(H,38,42)
InChIKeyKAVITKGFEAEMOI-UHFFFAOYSA-N
XLogP6.56
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.25
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-chlorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133171603
2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133233390
2-[[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133233252
2-[(3-chlorophenyl)methyl-[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133171627
(2R)-2-[(3-chlorophenyl)methyl-[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125088861
(2R)-2-[benzyl-[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125083601
(2S)-2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100502424
(2R)-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125084157
2-[benzyl-[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133211986
(2R)-2-[benzyl-[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125074519
2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132638798
(2S)-2-[benzyl-[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100740938

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The IUPAC name of 2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (CID 133233262) is 2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The canonical SMILES for 2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is Cc1ccc(CN(C(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(C)cc2)C(Cc2ccccc2)C(=O)NCC(C)C)cc1.
What is the InChIKey of 2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The InChIKey is KAVITKGFEAEMOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40ClN3O4S/c1-26(2)23-38-36(42)34(21-29-9-6-5-7-10-29)39(24-30-17-13-27(3)14-18-30)35(41)25-40(32-12-8-11-31(37)22-32)45(43,44)33-19-15-28(4)16-20-33/h5-20,22,26,34H,21,23-25H2,1-4H3,(H,38,42).
What are the key properties of 2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide has a molecular weight of 646.25 g/mol, XLogP of 6.56, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is sourced from PubChem (CID 133233262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).