4-fluoro-N-[(2S)-1-hydroxybutan-2-yl]-3-methyl-5-nitrobenzenesulfonamide

C11H15FN2O5S — CID 105061075

IUPAC4-fluoro-N-[(2S)-1-hydroxybutan-2-yl]-3-methyl-5-nitrobenzenesulfonamide
SMILESCC[C@@H](CO)NS(=O)(=O)c1cc(C)c(F)c([N+](=O)[O-])c1
InChIInChI=1S/C11H15FN2O5S/c1-3-8(6-15)13-20(18,19)9-4-7(2)11(12)10(5-9)14(16)17/h4-5,8,13,15H,3,6H2,1-2H3/t8-/m0/s1
InChIKeyGGSXRBNOLLLJDR-QMMMGPOBSA-N
MW306.32 g/mol
LogP1.09
Rot. Bonds6

About 4-fluoro-N-[(2S)-1-hydroxybutan-2-yl]-3-methyl-5-nitrobenzenesulfonamide

4-fluoro-N-[(2S)-1-hydroxybutan-2-yl]-3-methyl-5-nitrobenzenesulfonamide (PubChem CID 105061075) has the molecular formula C11H15FN2O5S and a molecular weight of 306.32 g/mol. Its IUPAC name is 4-fluoro-N-[(2S)-1-hydroxybutan-2-yl]-3-methyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[(2S)-1-hydroxybutan-2-yl]-3-methyl-5-nitrobenzenesulfonamide
PubChem CID105061075
Molecular FormulaC11H15FN2O5S
Molecular Weight306.32 g/mol
Exact Mass306.07
IUPAC Name4-fluoro-N-[(2S)-1-hydroxybutan-2-yl]-3-methyl-5-nitrobenzenesulfonamide
SMILESCC[C@@H](CO)NS(=O)(=O)c1cc(C)c(F)c([N+](=O)[O-])c1
InChIInChI=1S/C11H15FN2O5S/c1-3-8(6-15)13-20(18,19)9-4-7(2)11(12)10(5-9)14(16)17/h4-5,8,13,15H,3,6H2,1-2H3/t8-/m0/s1
InChIKeyGGSXRBNOLLLJDR-QMMMGPOBSA-N
XLogP1.09
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 51.09
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

4-chloro-N-[(2R)-1-hydroxybutan-2-yl]-3-nitrobenzenesulfonamide
CID 113498887
4-fluoro-N-hexan-2-yl-3-methyl-5-nitrobenzenesulfonamide
CID 115421952
4-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)-3-methyl-5-nitrobenzenesulfonamide
CID 115421893
4-chloro-N-(1-hydroxybutan-2-yl)-2-methyl-5-nitrobenzenesulfonamide
CID 81042173
N-[(2R)-1-hydroxybutan-2-yl]-2-methyl-6-nitrobenzenesulfonamide
CID 93084012
4-fluoro-3-methyl-5-nitro-N-prop-2-ynylbenzenesulfonamide
CID 113306303
N-(2,2-dimethylpropyl)-4-fluoro-3-methyl-5-nitrobenzenesulfonamide
CID 115421914
2-fluoro-N-[(2R)-1-hydroxybutan-2-yl]-4-nitrobenzenesulfonamide
CID 103918620
4-fluoro-N-[(2S)-1-hydroxybutan-2-yl]benzenesulfonamide
CID 104981948
N-(1,3-dihydroxypropan-2-yl)-4-methoxy-3-nitrobenzenesulfonamide
CID 65314295
N-(1-hydroxybutan-2-yl)-4-(4-nitrophenyl)benzenesulfonamide
CID 110454194
N-(3-aminopropyl)-4-fluoro-3-methyl-5-nitrobenzenesulfonamide
CID 115421926

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(2S)-1-hydroxybutan-2-yl]-3-methyl-5-nitrobenzenesulfonamide?
The IUPAC name of 4-fluoro-N-[(2S)-1-hydroxybutan-2-yl]-3-methyl-5-nitrobenzenesulfonamide (CID 105061075) is 4-fluoro-N-[(2S)-1-hydroxybutan-2-yl]-3-methyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[(2S)-1-hydroxybutan-2-yl]-3-methyl-5-nitrobenzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[(2S)-1-hydroxybutan-2-yl]-3-methyl-5-nitrobenzenesulfonamide is CC[C@@H](CO)NS(=O)(=O)c1cc(C)c(F)c([N+](=O)[O-])c1.
What is the InChIKey of 4-fluoro-N-[(2S)-1-hydroxybutan-2-yl]-3-methyl-5-nitrobenzenesulfonamide?
The InChIKey is GGSXRBNOLLLJDR-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H15FN2O5S/c1-3-8(6-15)13-20(18,19)9-4-7(2)11(12)10(5-9)14(16)17/h4-5,8,13,15H,3,6H2,1-2H3/t8-/m0/s1.
What are the key properties of 4-fluoro-N-[(2S)-1-hydroxybutan-2-yl]-3-methyl-5-nitrobenzenesulfonamide?
4-fluoro-N-[(2S)-1-hydroxybutan-2-yl]-3-methyl-5-nitrobenzenesulfonamide has a molecular weight of 306.32 g/mol, XLogP of 1.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(2S)-1-hydroxybutan-2-yl]-3-methyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 105061075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).