(2R)-N-benzhydryl-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide

C30H29ClN2O4S — CID 94863263

IUPAC(2R)-N-benzhydryl-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide
SMILESCCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NC(c2ccccc2)c2ccccc2)cc1Cl
InChIInChI=1S/C30H29ClN2O4S/c1-2-37-28-19-18-25(21-26(28)31)38(35,36)33-27(20-22-12-6-3-7-13-22)30(34)32-29(23-14-8-4-9-15-23)24-16-10-5-11-17-24/h3-19,21,27,29,33H,2,20H2,1H3,(H,32,34)/t27-/m1/s1
InChIKeyXPKJYIUMPVZFDZ-HHHXNRCGSA-N
MW549.09 g/mol
LogP5.53
Rot. Bonds11

About (2R)-N-benzhydryl-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide

(2R)-N-benzhydryl-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide (PubChem CID 94863263) has the molecular formula C30H29ClN2O4S and a molecular weight of 549.09 g/mol. Its IUPAC name is (2R)-N-benzhydryl-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-N-benzhydryl-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide
PubChem CID94863263
Molecular FormulaC30H29ClN2O4S
Molecular Weight549.09 g/mol
Exact Mass548.15
IUPAC Name(2R)-N-benzhydryl-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide
SMILESCCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NC(c2ccccc2)c2ccccc2)cc1Cl
InChIInChI=1S/C30H29ClN2O4S/c1-2-37-28-19-18-25(21-26(28)31)38(35,36)33-27(20-22-12-6-3-7-13-22)30(34)32-29(23-14-8-4-9-15-23)24-16-10-5-11-17-24/h3-19,21,27,29,33H,2,20H2,1H3,(H,32,34)/t27-/m1/s1
InChIKeyXPKJYIUMPVZFDZ-HHHXNRCGSA-N
XLogP5.53
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.09
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzhydryl-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 43890919
(2S)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-[(2R)-pentan-2-yl]-3-phenylpropanamide
CID 30144926
(2R)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-[(2R)-pentan-2-yl]-3-phenylpropanamide
CID 30144919
(2S)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-(3,4-dichlorophenyl)-3-phenylpropanamide
CID 94863226
(2R)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 30166041
(2R)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-(3-chloro-4-methoxyphenyl)-3-phenylpropanamide
CID 30166351
(2R)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-(3,5-dichlorophenyl)-3-phenylpropanamide
CID 94863229
(2S)-N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 94863030
(2R)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-(3-methylbutyl)-3-phenylpropanamide
CID 30166400
2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-[(2-chlorophenyl)methyl]-3-phenylpropanamide
CID 43891065
(2R)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-cycloheptyl-3-phenylpropanamide
CID 30166098
2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-cycloheptyl-3-phenylpropanamide
CID 43891057

Frequently Asked Questions

What is the IUPAC name of (2R)-N-benzhydryl-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide?
The IUPAC name of (2R)-N-benzhydryl-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide (CID 94863263) is (2R)-N-benzhydryl-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide.
What is the SMILES notation for (2R)-N-benzhydryl-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide?
The canonical SMILES for (2R)-N-benzhydryl-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide is CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NC(c2ccccc2)c2ccccc2)cc1Cl.
What is the InChIKey of (2R)-N-benzhydryl-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide?
The InChIKey is XPKJYIUMPVZFDZ-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H29ClN2O4S/c1-2-37-28-19-18-25(21-26(28)31)38(35,36)33-27(20-22-12-6-3-7-13-22)30(34)32-29(23-14-8-4-9-15-23)24-16-10-5-11-17-24/h3-19,21,27,29,33H,2,20H2,1H3,(H,32,34)/t27-/m1/s1.
What are the key properties of (2R)-N-benzhydryl-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide?
(2R)-N-benzhydryl-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide has a molecular weight of 549.09 g/mol, XLogP of 5.53, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-benzhydryl-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide is sourced from PubChem (CID 94863263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).