2-[(2-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide

C42H42ClN3O5S — CID 133247767

IUPAC2-[(2-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2Cl)C(Cc2ccccc2)C(=O)NC2CCCC2)c2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C42H42ClN3O5S/c1-31-20-26-38(27-21-31)52(49,50)46(35-22-24-37(25-23-35)51-36-17-6-3-7-18-36)30-41(47)45(29-33-14-8-11-19-39(33)43)40(28-32-12-4-2-5-13-32)42(48)44-34-15-9-10-16-34/h2-8,11-14,17-27,34,40H,9-10,15-16,28-30H2,1H3,(H,44,48)
InChIKeyCBKWTSOQHUJBNS-UHFFFAOYSA-N
MW736.33 g/mol
LogP8.33
Rot. Bonds14

About 2-[(2-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide

2-[(2-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide (PubChem CID 133247767) has the molecular formula C42H42ClN3O5S and a molecular weight of 736.33 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
PubChem CID133247767
Molecular FormulaC42H42ClN3O5S
Molecular Weight736.33 g/mol
Exact Mass735.25
IUPAC Name2-[(2-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2Cl)C(Cc2ccccc2)C(=O)NC2CCCC2)c2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C42H42ClN3O5S/c1-31-20-26-38(27-21-31)52(49,50)46(35-22-24-37(25-23-35)51-36-17-6-3-7-18-36)30-41(47)45(29-33-14-8-11-19-39(33)43)40(28-32-12-4-2-5-13-32)42(48)44-34-15-9-10-16-34/h2-8,11-14,17-27,34,40H,9-10,15-16,28-30H2,1H3,(H,44,48)
InChIKeyCBKWTSOQHUJBNS-UHFFFAOYSA-N
XLogP8.33
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.33
LogP ≤ 58.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133176925
2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133176979
2-[(2-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 132644450
(2R)-2-[(2-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125070432
2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133247666
(2R)-2-[(2-chlorophenyl)methyl-[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125098693
2-[(2-chlorophenyl)methyl-[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133247599
N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenylpropanamide
CID 133251071
2-[(4-bromophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133253396
2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133247705
(2R)-2-[(2-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125088617
N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133212352

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The IUPAC name of 2-[(2-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide (CID 133247767) is 2-[(2-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The canonical SMILES for 2-[(2-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide is Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2Cl)C(Cc2ccccc2)C(=O)NC2CCCC2)c2ccc(Oc3ccccc3)cc2)cc1.
What is the InChIKey of 2-[(2-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The InChIKey is CBKWTSOQHUJBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42ClN3O5S/c1-31-20-26-38(27-21-31)52(49,50)46(35-22-24-37(25-23-35)51-36-17-6-3-7-18-36)30-41(47)45(29-33-14-8-11-19-39(33)43)40(28-32-12-4-2-5-13-32)42(48)44-34-15-9-10-16-34/h2-8,11-14,17-27,34,40H,9-10,15-16,28-30H2,1H3,(H,44,48).
What are the key properties of 2-[(2-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
2-[(2-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide has a molecular weight of 736.33 g/mol, XLogP of 8.33, 14 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-cyclopentyl-3-phenylpropanamide is sourced from PubChem (CID 133247767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).