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

C22H19BrClFN2O4S — CID 94860907

IUPAC(2S)-N-(4-bromo-2-fluorophenyl)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenylpropanamide
SMILESCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(Br)cc2F)cc1Cl
InChIInChI=1S/C22H19BrClFN2O4S/c1-31-21-10-8-16(13-17(21)24)32(29,30)27-20(11-14-5-3-2-4-6-14)22(28)26-19-9-7-15(23)12-18(19)25/h2-10,12-13,20,27H,11H2,1H3,(H,26,28)/t20-/m0/s1
InChIKeyLNIUBARBELVWGZ-FQEVSTJZSA-N
MW541.83 g/mol
LogP4.78
Rot. Bonds8

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

(2S)-N-(4-bromo-2-fluorophenyl)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenylpropanamide (PubChem CID 94860907) has the molecular formula C22H19BrClFN2O4S and a molecular weight of 541.83 g/mol. Its IUPAC name is (2S)-N-(4-bromo-2-fluorophenyl)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-(4-bromo-2-fluorophenyl)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenylpropanamide
PubChem CID94860907
Molecular FormulaC22H19BrClFN2O4S
Molecular Weight541.83 g/mol
Exact Mass539.99
IUPAC Name(2S)-N-(4-bromo-2-fluorophenyl)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenylpropanamide
SMILESCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(Br)cc2F)cc1Cl
InChIInChI=1S/C22H19BrClFN2O4S/c1-31-21-10-8-16(13-17(21)24)32(29,30)27-20(11-14-5-3-2-4-6-14)22(28)26-19-9-7-15(23)12-18(19)25/h2-10,12-13,20,27H,11H2,1H3,(H,26,28)/t20-/m0/s1
InChIKeyLNIUBARBELVWGZ-FQEVSTJZSA-N
XLogP4.78
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.83
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-N-(4-bromo-2-fluorophenyl)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenyl-N-(2,3,4-trifluorophenyl)propanamide
CID 28539595
(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-(2,4-dichlorophenyl)-3-phenylpropanamide
CID 28539179
2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-(2,5-difluorophenyl)-3-phenylpropanamide
CID 43871018
(2R)-N-(4-chloro-2,5-dimethoxyphenyl)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 94860936
(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-[4-chloro-2-(trifluoromethyl)phenyl]-3-phenylpropanamide
CID 94860925
methyl 2-[[(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzoate
CID 28539327
2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-(5-chloro-2-phenoxyphenyl)-3-phenylpropanamide
CID 43870985
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
N-(4-chloro-2,5-dimethoxyphenyl)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 43870849
(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-(3-chlorophenyl)-3-phenylpropanamide
CID 28539138
(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 30143159

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-bromo-2-fluorophenyl)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-(4-bromo-2-fluorophenyl)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenylpropanamide (CID 94860907) is (2S)-N-(4-bromo-2-fluorophenyl)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-(4-bromo-2-fluorophenyl)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-(4-bromo-2-fluorophenyl)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenylpropanamide is COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(Br)cc2F)cc1Cl.
What is the InChIKey of (2S)-N-(4-bromo-2-fluorophenyl)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenylpropanamide?
The InChIKey is LNIUBARBELVWGZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H19BrClFN2O4S/c1-31-21-10-8-16(13-17(21)24)32(29,30)27-20(11-14-5-3-2-4-6-14)22(28)26-19-9-7-15(23)12-18(19)25/h2-10,12-13,20,27H,11H2,1H3,(H,26,28)/t20-/m0/s1.
What are the key properties of (2S)-N-(4-bromo-2-fluorophenyl)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenylpropanamide?
(2S)-N-(4-bromo-2-fluorophenyl)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenylpropanamide has a molecular weight of 541.83 g/mol, XLogP of 4.78, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-bromo-2-fluorophenyl)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenylpropanamide is sourced from PubChem (CID 94860907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).