(3-nitrophenyl)methyl (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate

C18H19FN2O6S — CID 55927521

IUPAC(3-nitrophenyl)methyl (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
SMILESCC(C)[C@H](NS(=O)(=O)c1ccccc1F)C(=O)OCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H19FN2O6S/c1-12(2)17(20-28(25,26)16-9-4-3-8-15(16)19)18(22)27-11-13-6-5-7-14(10-13)21(23)24/h3-10,12,17,20H,11H2,1-2H3/t17-/m0/s1
InChIKeyOZRHNGNGLFMDJY-KRWDZBQOSA-N
MW410.42 g/mol
LogP2.78
Rot. Bonds8

About (3-nitrophenyl)methyl (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate

(3-nitrophenyl)methyl (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate (PubChem CID 55927521) has the molecular formula C18H19FN2O6S and a molecular weight of 410.42 g/mol. Its IUPAC name is (3-nitrophenyl)methyl (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate.

Molecular Properties

Compound Name(3-nitrophenyl)methyl (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
PubChem CID55927521
Molecular FormulaC18H19FN2O6S
Molecular Weight410.42 g/mol
Exact Mass410.09
IUPAC Name(3-nitrophenyl)methyl (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
SMILESCC(C)[C@H](NS(=O)(=O)c1ccccc1F)C(=O)OCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H19FN2O6S/c1-12(2)17(20-28(25,26)16-9-4-3-8-15(16)19)18(22)27-11-13-6-5-7-14(10-13)21(23)24/h3-10,12,17,20H,11H2,1-2H3/t17-/m0/s1
InChIKeyOZRHNGNGLFMDJY-KRWDZBQOSA-N
XLogP2.78
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 52.78
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

3-nitrobenzyl N-(phenylsulfonyl)glycinate
CID 1310371
(S)-4-nitrobenzyl 2-aminopropanoate benzenesulfonate
CID 16682450
(4-Nitrophenyl)methyl 3-(benzenesulfonamido)propanoate
CID 25354318
methyl (2S,3S)-4-(4-fluorophenyl)-3-methyl-2-[(4-nitrophenyl)sulfonylamino]butanoate
CID 176425579
methyl (2S,3S)-4-(3,5-difluorophenyl)-3-methyl-2-[(4-nitrophenyl)sulfonylamino]butanoate
CID 176425581
2-Chloro-6-fluorobenzyl 2-{[(4-methyl-2-nitrophenyl)sulfonyl]amino}acetate
CID 1301398
benzyl (2S,3S)-2-[2-(3-fluoropropoxy)ethyl-(2-nitrophenyl)sulfonylamino]-3-methylpentanoate
CID 154682382
Benzyl 2-[2-(3-fluoropropoxy)ethyl-(2-nitrophenyl)sulfonylamino]-3-methylpentanoate
CID 155059953
benzyl (2S,3S)-2-[2-(2-fluoroethoxy)ethyl-(2-nitrophenyl)sulfonylamino]-3-methylpentanoate
CID 162040311
N-[2-[(4-fluorophenyl)methoxy]-2-phenylethyl]-2-nitrobenzenesulfonamide
CID 171828772
ethyl (2S)-2-[(4-nitrophenyl)sulfonylamino]-2-phenylacetate
CID 134959275
[(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl] 3-nitrobenzoate
CID 139224219

Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl)methyl (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate?
The IUPAC name of (3-nitrophenyl)methyl (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate (CID 55927521) is (3-nitrophenyl)methyl (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate.
What is the SMILES notation for (3-nitrophenyl)methyl (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate?
The canonical SMILES for (3-nitrophenyl)methyl (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate is CC(C)[C@H](NS(=O)(=O)c1ccccc1F)C(=O)OCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of (3-nitrophenyl)methyl (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate?
The InChIKey is OZRHNGNGLFMDJY-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H19FN2O6S/c1-12(2)17(20-28(25,26)16-9-4-3-8-15(16)19)18(22)27-11-13-6-5-7-14(10-13)21(23)24/h3-10,12,17,20H,11H2,1-2H3/t17-/m0/s1.
What are the key properties of (3-nitrophenyl)methyl (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate?
(3-nitrophenyl)methyl (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate has a molecular weight of 410.42 g/mol, XLogP of 2.78, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl)methyl (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate is sourced from PubChem (CID 55927521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).