methyl (3R)-3-[(4-chloro-2-nitrophenyl)sulfonylamino]-3-cyclopropylpropanoate

C13H15ClN2O6S — CID 95975412

IUPACmethyl (3R)-3-[(4-chloro-2-nitrophenyl)sulfonylamino]-3-cyclopropylpropanoate
SMILESCOC(=O)C[C@@H](NS(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-])C1CC1
InChIInChI=1S/C13H15ClN2O6S/c1-22-13(17)7-10(8-2-3-8)15-23(20,21)12-5-4-9(14)6-11(12)16(18)19/h4-6,8,10,15H,2-3,7H2,1H3/t10-/m1/s1
InChIKeyIXCOMBZNRKOKJZ-SNVBAGLBSA-N
MW362.79 g/mol
LogP1.87
Rot. Bonds7

About methyl (3R)-3-[(4-chloro-2-nitrophenyl)sulfonylamino]-3-cyclopropylpropanoate

methyl (3R)-3-[(4-chloro-2-nitrophenyl)sulfonylamino]-3-cyclopropylpropanoate (PubChem CID 95975412) has the molecular formula C13H15ClN2O6S and a molecular weight of 362.79 g/mol. Its IUPAC name is methyl (3R)-3-[(4-chloro-2-nitrophenyl)sulfonylamino]-3-cyclopropylpropanoate.

Molecular Properties

Compound Namemethyl (3R)-3-[(4-chloro-2-nitrophenyl)sulfonylamino]-3-cyclopropylpropanoate
PubChem CID95975412
Molecular FormulaC13H15ClN2O6S
Molecular Weight362.79 g/mol
Exact Mass362.03
IUPAC Namemethyl (3R)-3-[(4-chloro-2-nitrophenyl)sulfonylamino]-3-cyclopropylpropanoate
SMILESCOC(=O)C[C@@H](NS(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-])C1CC1
InChIInChI=1S/C13H15ClN2O6S/c1-22-13(17)7-10(8-2-3-8)15-23(20,21)12-5-4-9(14)6-11(12)16(18)19/h4-6,8,10,15H,2-3,7H2,1H3/t10-/m1/s1
InChIKeyIXCOMBZNRKOKJZ-SNVBAGLBSA-N
XLogP1.87
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.79
LogP ≤ 51.87
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

4-chloro-N-[cyclopropyl(phenyl)methyl]-2-nitrobenzenesulfonamide
CID 55565443
N-butan-2-yl-4-chloro-2-nitrobenzenesulfonamide
CID 42949762
4-chloro-N-(4-hydroxy-3-methylbutan-2-yl)-2-nitrobenzenesulfonamide
CID 115754829
4-chloro-N-cyclopropyl-2-nitrobenzenesulfonamide
CID 5188456
N-(1-aminobutan-2-yl)-4-chloro-2-nitrobenzenesulfonamide
CID 65193944
4-chloro-N-(1-cyanoethyl)-2-nitrobenzenesulfonamide
CID 61124832
methyl (3S)-3-[(2-bromo-4,5-dimethoxyphenyl)sulfonylamino]-3-cyclopropylpropanoate
CID 96535948
methyl 2-bromo-5-[(1-cyclopropyl-3-methoxy-3-oxopropyl)sulfamoyl]benzoate
CID 71858267
4-chloro-N-cyclopentyloxy-2-nitrobenzenesulfonamide
CID 83228765
methyl 4-(4-chloro-2-nitrophenyl)-3,4-dihydroxybutanoate
CID 171896033
4-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-2-nitrobenzenesulfonamide
CID 43501924
N-(2-aminocyclohexyl)-4-chloro-2-nitrobenzenesulfonamide
CID 61037370

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[(4-chloro-2-nitrophenyl)sulfonylamino]-3-cyclopropylpropanoate?
The IUPAC name of methyl (3R)-3-[(4-chloro-2-nitrophenyl)sulfonylamino]-3-cyclopropylpropanoate (CID 95975412) is methyl (3R)-3-[(4-chloro-2-nitrophenyl)sulfonylamino]-3-cyclopropylpropanoate.
What is the SMILES notation for methyl (3R)-3-[(4-chloro-2-nitrophenyl)sulfonylamino]-3-cyclopropylpropanoate?
The canonical SMILES for methyl (3R)-3-[(4-chloro-2-nitrophenyl)sulfonylamino]-3-cyclopropylpropanoate is COC(=O)C[C@@H](NS(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-])C1CC1.
What is the InChIKey of methyl (3R)-3-[(4-chloro-2-nitrophenyl)sulfonylamino]-3-cyclopropylpropanoate?
The InChIKey is IXCOMBZNRKOKJZ-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H15ClN2O6S/c1-22-13(17)7-10(8-2-3-8)15-23(20,21)12-5-4-9(14)6-11(12)16(18)19/h4-6,8,10,15H,2-3,7H2,1H3/t10-/m1/s1.
What are the key properties of methyl (3R)-3-[(4-chloro-2-nitrophenyl)sulfonylamino]-3-cyclopropylpropanoate?
methyl (3R)-3-[(4-chloro-2-nitrophenyl)sulfonylamino]-3-cyclopropylpropanoate has a molecular weight of 362.79 g/mol, XLogP of 1.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-[(4-chloro-2-nitrophenyl)sulfonylamino]-3-cyclopropylpropanoate is sourced from PubChem (CID 95975412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).