(3R)-3-[(2-chloro-5-nitrophenyl)sulfonylamino]-3-phenylpropanoate

C15H12ClN2O6S- — CID 7109158

IUPAC(3R)-3-[(2-chloro-5-nitrophenyl)sulfonylamino]-3-phenylpropanoate
SMILESO=C([O-])C[C@@H](NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl)c1ccccc1
InChIInChI=1S/C15H13ClN2O6S/c16-12-7-6-11(18(21)22)8-14(12)25(23,24)17-13(9-15(19)20)10-4-2-1-3-5-10/h1-8,13,17H,9H2,(H,19,20)/p-1/t13-/m1/s1
InChIKeyLWSOOILSFLGAJX-CYBMUJFWSA-M
MW383.79 g/mol
LogP1.41
Rot. Bonds7

About (3R)-3-[(2-chloro-5-nitrophenyl)sulfonylamino]-3-phenylpropanoate

(3R)-3-[(2-chloro-5-nitrophenyl)sulfonylamino]-3-phenylpropanoate (PubChem CID 7109158) has the molecular formula C15H12ClN2O6S- and a molecular weight of 383.79 g/mol. Its IUPAC name is (3R)-3-[(2-chloro-5-nitrophenyl)sulfonylamino]-3-phenylpropanoate.

Molecular Properties

Compound Name(3R)-3-[(2-chloro-5-nitrophenyl)sulfonylamino]-3-phenylpropanoate
PubChem CID7109158
Molecular FormulaC15H12ClN2O6S-
Molecular Weight383.79 g/mol
Exact Mass383.01
IUPAC Name(3R)-3-[(2-chloro-5-nitrophenyl)sulfonylamino]-3-phenylpropanoate
SMILESO=C([O-])C[C@@H](NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl)c1ccccc1
InChIInChI=1S/C15H13ClN2O6S/c16-12-7-6-11(18(21)22)8-14(12)25(23,24)17-13(9-15(19)20)10-4-2-1-3-5-10/h1-8,13,17H,9H2,(H,19,20)/p-1/t13-/m1/s1
InChIKeyLWSOOILSFLGAJX-CYBMUJFWSA-M
XLogP1.41
TPSA129.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.79
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

ethyl (3R)-3-[(2-chloro-5-nitrophenyl)sulfonylamino]-3-(3-nitrophenyl)propanoate
CID 40857562
2-chloro-N-[(2S)-1-hydroxybutan-2-yl]-5-nitrobenzenesulfonamide
CID 104982011
3-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-phenylpropanoic acid
CID 4663322
2,5-dichloro-N-[(1R)-2-hydroxy-1-phenylethyl]benzenesulfonamide
CID 103837069
(2S)-3-[(2-chloro-5-nitrophenyl)sulfonylamino]-2-hydroxypropanoic acid
CID 107835207
N-(2-bromo-1-phenylethyl)-2,5-dichlorobenzenesulfonamide
CID 114296882
3-[(3-hydroxyphenyl)sulfonylamino]-3-phenylpropanoate
CID 22602745
2-[(2-ethyl-5-nitrophenyl)sulfonylamino]-2-phenylacetamide
CID 86854819
2-chloro-N-(5-hydroxypentyl)-5-nitrobenzenesulfonamide
CID 107317208
2-chloro-N-(1-hydroxy-2-methylbutan-2-yl)-5-nitrobenzenesulfonamide
CID 64557047
(3S)-3-[(2,6-dichlorobenzoyl)amino]-3-(3-nitrophenyl)propanoate
CID 7300595
2-chloro-5-nitro-N-(4-nitrophenyl)benzenesulfonamide
CID 7559501

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(2-chloro-5-nitrophenyl)sulfonylamino]-3-phenylpropanoate?
The IUPAC name of (3R)-3-[(2-chloro-5-nitrophenyl)sulfonylamino]-3-phenylpropanoate (CID 7109158) is (3R)-3-[(2-chloro-5-nitrophenyl)sulfonylamino]-3-phenylpropanoate.
What is the SMILES notation for (3R)-3-[(2-chloro-5-nitrophenyl)sulfonylamino]-3-phenylpropanoate?
The canonical SMILES for (3R)-3-[(2-chloro-5-nitrophenyl)sulfonylamino]-3-phenylpropanoate is O=C([O-])C[C@@H](NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl)c1ccccc1.
What is the InChIKey of (3R)-3-[(2-chloro-5-nitrophenyl)sulfonylamino]-3-phenylpropanoate?
The InChIKey is LWSOOILSFLGAJX-CYBMUJFWSA-M. The full InChI is InChI=1S/C15H13ClN2O6S/c16-12-7-6-11(18(21)22)8-14(12)25(23,24)17-13(9-15(19)20)10-4-2-1-3-5-10/h1-8,13,17H,9H2,(H,19,20)/p-1/t13-/m1/s1.
What are the key properties of (3R)-3-[(2-chloro-5-nitrophenyl)sulfonylamino]-3-phenylpropanoate?
(3R)-3-[(2-chloro-5-nitrophenyl)sulfonylamino]-3-phenylpropanoate has a molecular weight of 383.79 g/mol, XLogP of 1.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(2-chloro-5-nitrophenyl)sulfonylamino]-3-phenylpropanoate is sourced from PubChem (CID 7109158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).