(2S)-2-[(4-fluorophenyl)sulfonylamino]-N-(3-nitrophenyl)-3-phenylpropanamide

C21H18FN3O5S — CID 28541083

IUPAC(2S)-2-[(4-fluorophenyl)sulfonylamino]-N-(3-nitrophenyl)-3-phenylpropanamide
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C21H18FN3O5S/c22-16-9-11-19(12-10-16)31(29,30)24-20(13-15-5-2-1-3-6-15)21(26)23-17-7-4-8-18(14-17)25(27)28/h1-12,14,20,24H,13H2,(H,23,26)/t20-/m0/s1
InChIKeyRBWNTLWKCKKGPH-FQEVSTJZSA-N
MW443.46 g/mol
LogP3.26
Rot. Bonds8

About (2S)-2-[(4-fluorophenyl)sulfonylamino]-N-(3-nitrophenyl)-3-phenylpropanamide

(2S)-2-[(4-fluorophenyl)sulfonylamino]-N-(3-nitrophenyl)-3-phenylpropanamide (PubChem CID 28541083) has the molecular formula C21H18FN3O5S and a molecular weight of 443.46 g/mol. Its IUPAC name is (2S)-2-[(4-fluorophenyl)sulfonylamino]-N-(3-nitrophenyl)-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(4-fluorophenyl)sulfonylamino]-N-(3-nitrophenyl)-3-phenylpropanamide
PubChem CID28541083
Molecular FormulaC21H18FN3O5S
Molecular Weight443.46 g/mol
Exact Mass443.10
IUPAC Name(2S)-2-[(4-fluorophenyl)sulfonylamino]-N-(3-nitrophenyl)-3-phenylpropanamide
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C21H18FN3O5S/c22-16-9-11-19(12-10-16)31(29,30)24-20(13-15-5-2-1-3-6-15)21(26)23-17-7-4-8-18(14-17)25(27)28/h1-12,14,20,24H,13H2,(H,23,26)/t20-/m0/s1
InChIKeyRBWNTLWKCKKGPH-FQEVSTJZSA-N
XLogP3.26
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(4-fluorophenyl)sulfonylamino]-N-(3-nitrophenyl)-3-phenylpropanamide
CID 43871262
(2S)-N-(3-bromophenyl)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanamide
CID 28540838
(2S)-N-(4-fluorophenyl)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanamide
CID 28540814
(2S)-N-(3-acetylphenyl)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanamide
CID 28541081
(2S)-N-(3,4-difluorophenyl)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanamide
CID 28541415
2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-N-(3-nitrophenyl)-3-phenylpropanamide
CID 43890898
(2R)-2-[(4-fluorophenyl)sulfonylamino]-N-methyl-3-phenylpropanamide
CID 28540532
4-[[(2S)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzamide
CID 28541065
(2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(3-nitrophenyl)-3-phenylpropanamide
CID 92661923
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(3-nitrophenyl)-3-phenylpropanamide
CID 46254122
(2S)-N-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 1208444
(2R)-N-(4-chlorophenyl)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanamide
CID 28540829

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-fluorophenyl)sulfonylamino]-N-(3-nitrophenyl)-3-phenylpropanamide?
The IUPAC name of (2S)-2-[(4-fluorophenyl)sulfonylamino]-N-(3-nitrophenyl)-3-phenylpropanamide (CID 28541083) is (2S)-2-[(4-fluorophenyl)sulfonylamino]-N-(3-nitrophenyl)-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[(4-fluorophenyl)sulfonylamino]-N-(3-nitrophenyl)-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[(4-fluorophenyl)sulfonylamino]-N-(3-nitrophenyl)-3-phenylpropanamide is O=C(Nc1cccc([N+](=O)[O-])c1)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (2S)-2-[(4-fluorophenyl)sulfonylamino]-N-(3-nitrophenyl)-3-phenylpropanamide?
The InChIKey is RBWNTLWKCKKGPH-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H18FN3O5S/c22-16-9-11-19(12-10-16)31(29,30)24-20(13-15-5-2-1-3-6-15)21(26)23-17-7-4-8-18(14-17)25(27)28/h1-12,14,20,24H,13H2,(H,23,26)/t20-/m0/s1.
What are the key properties of (2S)-2-[(4-fluorophenyl)sulfonylamino]-N-(3-nitrophenyl)-3-phenylpropanamide?
(2S)-2-[(4-fluorophenyl)sulfonylamino]-N-(3-nitrophenyl)-3-phenylpropanamide has a molecular weight of 443.46 g/mol, XLogP of 3.26, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-fluorophenyl)sulfonylamino]-N-(3-nitrophenyl)-3-phenylpropanamide is sourced from PubChem (CID 28541083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).