(2S)-N-(3-chloro-4-fluorophenyl)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide

C23H22ClFN2O4S — CID 28541863

IUPAC(2S)-N-(3-chloro-4-fluorophenyl)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide
SMILESCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(F)c(Cl)c2)cc1C
InChIInChI=1S/C23H22ClFN2O4S/c1-15-12-18(9-11-22(15)31-2)32(29,30)27-21(13-16-6-4-3-5-7-16)23(28)26-17-8-10-20(25)19(24)14-17/h3-12,14,21,27H,13H2,1-2H3,(H,26,28)/t21-/m0/s1
InChIKeyIHUXORYEPBFXFL-NRFANRHFSA-N
MW476.96 g/mol
LogP4.32
Rot. Bonds8

About (2S)-N-(3-chloro-4-fluorophenyl)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide

(2S)-N-(3-chloro-4-fluorophenyl)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide (PubChem CID 28541863) has the molecular formula C23H22ClFN2O4S and a molecular weight of 476.96 g/mol. Its IUPAC name is (2S)-N-(3-chloro-4-fluorophenyl)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-(3-chloro-4-fluorophenyl)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide
PubChem CID28541863
Molecular FormulaC23H22ClFN2O4S
Molecular Weight476.96 g/mol
Exact Mass476.10
IUPAC Name(2S)-N-(3-chloro-4-fluorophenyl)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide
SMILESCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(F)c(Cl)c2)cc1C
InChIInChI=1S/C23H22ClFN2O4S/c1-15-12-18(9-11-22(15)31-2)32(29,30)27-21(13-16-6-4-3-5-7-16)23(28)26-17-8-10-20(25)19(24)14-17/h3-12,14,21,27H,13H2,1-2H3,(H,26,28)/t21-/m0/s1
InChIKeyIHUXORYEPBFXFL-NRFANRHFSA-N
XLogP4.32
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.96
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-chloro-4-methoxyphenyl)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 43871402
(2R)-N-(3,4-dimethylphenyl)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 28541703
(2R)-N-(4-chloro-2-methylphenyl)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 28541793
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 43871386
(2R)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-N,3-diphenylpropanamide
CID 28541649
(2S)-N-(2-chlorophenyl)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 28541743
(2R)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-N-(3-methylphenyl)-3-phenylpropanamide
CID 28541662
N-(5-chloro-2-phenoxyphenyl)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 43871422
(2R)-N-(5-fluoro-2-methylphenyl)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 28542319
(2R)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-(3-chloro-4-methoxyphenyl)-3-phenylpropanamide
CID 30166351
(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-(3-chlorophenyl)-3-phenylpropanamide
CID 28539138
N-(1,3-benzodioxol-5-yl)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 43871398

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-chloro-4-fluorophenyl)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-(3-chloro-4-fluorophenyl)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide (CID 28541863) is (2S)-N-(3-chloro-4-fluorophenyl)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-(3-chloro-4-fluorophenyl)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-(3-chloro-4-fluorophenyl)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide is COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(F)c(Cl)c2)cc1C.
What is the InChIKey of (2S)-N-(3-chloro-4-fluorophenyl)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide?
The InChIKey is IHUXORYEPBFXFL-NRFANRHFSA-N. The full InChI is InChI=1S/C23H22ClFN2O4S/c1-15-12-18(9-11-22(15)31-2)32(29,30)27-21(13-16-6-4-3-5-7-16)23(28)26-17-8-10-20(25)19(24)14-17/h3-12,14,21,27H,13H2,1-2H3,(H,26,28)/t21-/m0/s1.
What are the key properties of (2S)-N-(3-chloro-4-fluorophenyl)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide?
(2S)-N-(3-chloro-4-fluorophenyl)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide has a molecular weight of 476.96 g/mol, XLogP of 4.32, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-chloro-4-fluorophenyl)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide is sourced from PubChem (CID 28541863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).