2-chloro-N-[(2R,3S)-2-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-5-phenylpentan-3-yl]benzamide

C29H35ClN2O5S — CID 163749318

IUPAC2-chloro-N-[(2R,3S)-2-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-5-phenylpentan-3-yl]benzamide
SMILESCOc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](CCc2ccccc2)NC(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C29H35ClN2O5S/c1-21(2)19-32(38(35,36)24-16-14-23(37-3)15-17-24)20-28(33)27(18-13-22-9-5-4-6-10-22)31-29(34)25-11-7-8-12-26(25)30/h4-12,14-17,21,27-28,33H,13,18-20H2,1-3H3,(H,31,34)/t27-,28+/m0/s1
InChIKeyLOQAUUZYVCDZOY-WUFINQPMSA-N
MW559.13 g/mol
LogP4.79
Rot. Bonds13

About 2-chloro-N-[(2R,3S)-2-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-5-phenylpentan-3-yl]benzamide

2-chloro-N-[(2R,3S)-2-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-5-phenylpentan-3-yl]benzamide (PubChem CID 163749318) has the molecular formula C29H35ClN2O5S and a molecular weight of 559.13 g/mol. Its IUPAC name is 2-chloro-N-[(2R,3S)-2-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-5-phenylpentan-3-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(2R,3S)-2-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-5-phenylpentan-3-yl]benzamide
PubChem CID163749318
Molecular FormulaC29H35ClN2O5S
Molecular Weight559.13 g/mol
Exact Mass558.20
IUPAC Name2-chloro-N-[(2R,3S)-2-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-5-phenylpentan-3-yl]benzamide
SMILESCOc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](CCc2ccccc2)NC(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C29H35ClN2O5S/c1-21(2)19-32(38(35,36)24-16-14-23(37-3)15-17-24)20-28(33)27(18-13-22-9-5-4-6-10-22)31-29(34)25-11-7-8-12-26(25)30/h4-12,14-17,21,27-28,33H,13,18-20H2,1-3H3,(H,31,34)/t27-,28+/m0/s1
InChIKeyLOQAUUZYVCDZOY-WUFINQPMSA-N
XLogP4.79
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.13
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(dimethylamino)-N-[(2R,3S)-2-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-5-phenylpentan-3-yl]-2-methylbenzamide
CID 163576311
benzyl N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 23385577
(3S)-4-[[(2R,3S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-2,2,3-trimethyl-4-oxobutanoic acid
CID 10053249
methyl 4-[[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-2,2,3-trimethyl-4-oxobutanoate
CID 20723650
benzyl-[(2S)-4-hydroxy-1-[[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-1-oxobutan-2-yl]carbamic acid
CID 66891819
2-chloro-5-[(4-methoxyphenyl)-methylsulfamoyl]-N-(4-phenylbutan-2-yl)benzamide
CID 4132778
1-ethyl-N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]cyclopentane-1-carboxamide
CID 75985346
benzyl 4-[[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-2,2,3-trimethyl-4-oxobutanoate
CID 22889432
benzyl-[(3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamic acid
CID 57284703
N-[(2S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-(2-methylphenoxy)acetamide
CID 54511026
2-(2,6-dimethylphenoxy)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide
CID 5276500
2-but-3-enyl-3-hydroxy-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-(4-prop-2-enoxyphenyl)butan-2-yl]benzamide
CID 102359392

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2R,3S)-2-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-5-phenylpentan-3-yl]benzamide?
The IUPAC name of 2-chloro-N-[(2R,3S)-2-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-5-phenylpentan-3-yl]benzamide (CID 163749318) is 2-chloro-N-[(2R,3S)-2-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-5-phenylpentan-3-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[(2R,3S)-2-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-5-phenylpentan-3-yl]benzamide?
The canonical SMILES for 2-chloro-N-[(2R,3S)-2-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-5-phenylpentan-3-yl]benzamide is COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](CCc2ccccc2)NC(=O)c2ccccc2Cl)cc1.
What is the InChIKey of 2-chloro-N-[(2R,3S)-2-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-5-phenylpentan-3-yl]benzamide?
The InChIKey is LOQAUUZYVCDZOY-WUFINQPMSA-N. The full InChI is InChI=1S/C29H35ClN2O5S/c1-21(2)19-32(38(35,36)24-16-14-23(37-3)15-17-24)20-28(33)27(18-13-22-9-5-4-6-10-22)31-29(34)25-11-7-8-12-26(25)30/h4-12,14-17,21,27-28,33H,13,18-20H2,1-3H3,(H,31,34)/t27-,28+/m0/s1.
What are the key properties of 2-chloro-N-[(2R,3S)-2-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-5-phenylpentan-3-yl]benzamide?
2-chloro-N-[(2R,3S)-2-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-5-phenylpentan-3-yl]benzamide has a molecular weight of 559.13 g/mol, XLogP of 4.79, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2R,3S)-2-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-5-phenylpentan-3-yl]benzamide is sourced from PubChem (CID 163749318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).