(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-(4-phenoxyphenyl)-3-phenylpropanamide

C28H25ClN2O5S — CID 94860915

IUPAC(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-(4-phenoxyphenyl)-3-phenylpropanamide
SMILESCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1Cl
InChIInChI=1S/C28H25ClN2O5S/c1-35-27-17-16-24(19-25(27)29)37(33,34)31-26(18-20-8-4-2-5-9-20)28(32)30-21-12-14-23(15-13-21)36-22-10-6-3-7-11-22/h2-17,19,26,31H,18H2,1H3,(H,30,32)/t26-/m0/s1
InChIKeyBQWXPLULRULLTI-SANMLTNESA-N
MW537.04 g/mol
LogP5.67
Rot. Bonds10

About (2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-(4-phenoxyphenyl)-3-phenylpropanamide

(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-(4-phenoxyphenyl)-3-phenylpropanamide (PubChem CID 94860915) has the molecular formula C28H25ClN2O5S and a molecular weight of 537.04 g/mol. Its IUPAC name is (2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-(4-phenoxyphenyl)-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-(4-phenoxyphenyl)-3-phenylpropanamide
PubChem CID94860915
Molecular FormulaC28H25ClN2O5S
Molecular Weight537.04 g/mol
Exact Mass536.12
IUPAC Name(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-(4-phenoxyphenyl)-3-phenylpropanamide
SMILESCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1Cl
InChIInChI=1S/C28H25ClN2O5S/c1-35-27-17-16-24(19-25(27)29)37(33,34)31-26(18-20-8-4-2-5-9-20)28(32)30-21-12-14-23(15-13-21)36-22-10-6-3-7-11-22/h2-17,19,26,31H,18H2,1H3,(H,30,32)/t26-/m0/s1
InChIKeyBQWXPLULRULLTI-SANMLTNESA-N
XLogP5.67
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.04
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-(4-phenoxyphenyl)-3-phenylpropanamide
CID 94863245
2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-(5-chloro-2-phenoxyphenyl)-3-phenylpropanamide
CID 43870985
(2R)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-(3-chloro-4-methoxyphenyl)-3-phenylpropanamide
CID 30166351
N-(3-chloro-4-methoxyphenyl)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 43871402
(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-(3-chlorophenyl)-3-phenylpropanamide
CID 28539138
(2R)-N-(4-chloro-2,5-dimethoxyphenyl)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 94860936
2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenyl-N-propan-2-ylpropanamide
CID 43870877
(2R)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-(2,6-dimethylphenyl)-3-phenylpropanamide
CID 28539074
(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 30143159
(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-(2,4-dichlorophenyl)-3-phenylpropanamide
CID 28539179
(2S)-N-tert-butyl-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 28538888
methyl 2-[[(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzoate
CID 28539327

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-(4-phenoxyphenyl)-3-phenylpropanamide?
The IUPAC name of (2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-(4-phenoxyphenyl)-3-phenylpropanamide (CID 94860915) is (2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-(4-phenoxyphenyl)-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-(4-phenoxyphenyl)-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-(4-phenoxyphenyl)-3-phenylpropanamide is COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1Cl.
What is the InChIKey of (2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-(4-phenoxyphenyl)-3-phenylpropanamide?
The InChIKey is BQWXPLULRULLTI-SANMLTNESA-N. The full InChI is InChI=1S/C28H25ClN2O5S/c1-35-27-17-16-24(19-25(27)29)37(33,34)31-26(18-20-8-4-2-5-9-20)28(32)30-21-12-14-23(15-13-21)36-22-10-6-3-7-11-22/h2-17,19,26,31H,18H2,1H3,(H,30,32)/t26-/m0/s1.
What are the key properties of (2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-(4-phenoxyphenyl)-3-phenylpropanamide?
(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-(4-phenoxyphenyl)-3-phenylpropanamide has a molecular weight of 537.04 g/mol, XLogP of 5.67, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-(4-phenoxyphenyl)-3-phenylpropanamide is sourced from PubChem (CID 94860915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).