N-cyclobutyl-4-fluoro-N-(2-hydroxyethyl)-3-nitrobenzenesulfonamide

C12H15FN2O5S — CID 102867609

IUPACN-cyclobutyl-4-fluoro-N-(2-hydroxyethyl)-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N(CCO)C2CCC2)ccc1F
InChIInChI=1S/C12H15FN2O5S/c13-11-5-4-10(8-12(11)15(17)18)21(19,20)14(6-7-16)9-2-1-3-9/h4-5,8-9,16H,1-3,6-7H2
InChIKeyCZIMDRLAZCEGIQ-UHFFFAOYSA-N
MW318.33 g/mol
LogP1.27
Rot. Bonds6

About N-cyclobutyl-4-fluoro-N-(2-hydroxyethyl)-3-nitrobenzenesulfonamide

N-cyclobutyl-4-fluoro-N-(2-hydroxyethyl)-3-nitrobenzenesulfonamide (PubChem CID 102867609) has the molecular formula C12H15FN2O5S and a molecular weight of 318.33 g/mol. Its IUPAC name is N-cyclobutyl-4-fluoro-N-(2-hydroxyethyl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-cyclobutyl-4-fluoro-N-(2-hydroxyethyl)-3-nitrobenzenesulfonamide
PubChem CID102867609
Molecular FormulaC12H15FN2O5S
Molecular Weight318.33 g/mol
Exact Mass318.07
IUPAC NameN-cyclobutyl-4-fluoro-N-(2-hydroxyethyl)-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N(CCO)C2CCC2)ccc1F
InChIInChI=1S/C12H15FN2O5S/c13-11-5-4-10(8-12(11)15(17)18)21(19,20)14(6-7-16)9-2-1-3-9/h4-5,8-9,16H,1-3,6-7H2
InChIKeyCZIMDRLAZCEGIQ-UHFFFAOYSA-N
XLogP1.27
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 51.27
H-Bond Donors ≤ 51
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

3-amino-N-cyclopentyl-4-fluoro-N-(2-hydroxyethyl)benzenesulfonamide
CID 61140188
N-cyclopropyl-N-(2-hydroxyethyl)-4-(methylamino)-3-nitrobenzenesulfonamide
CID 62151398
4-bromo-N-cyclobutyl-3-fluoro-N-(2-hydroxyethyl)benzenesulfonamide
CID 102675801
4-amino-N-cyclobutyl-N-(2-hydroxyethyl)-2-nitrobenzenesulfonamide
CID 102870273
N-cyclobutyl-4-fluoro-N-(2-hydroxyethyl)-3-nitrobenzamide
CID 102861526
N-(azetidin-3-yl)-N-ethyl-4-fluoro-3-nitrobenzenesulfonamide
CID 66184704
N-cyclobutyl-2,5-difluoro-N-(2-hydroxyethyl)benzenesulfonamide
CID 102675891
N-(3-aminopropyl)-N-cyclobutyl-3,4-difluorobenzenesulfonamide
CID 102874362
3-amino-N-cyclopentyl-4-ethyl-N-(2-hydroxyethyl)benzenesulfonamide
CID 61140381
[1-(4-fluoro-3-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 61409282
3-[cyclobutyl(2-hydroxyethyl)sulfamoyl]-4-fluorobenzoic acid
CID 102861058
2-[1-(4-fluoro-3-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 114799320

Frequently Asked Questions

What is the IUPAC name of N-cyclobutyl-4-fluoro-N-(2-hydroxyethyl)-3-nitrobenzenesulfonamide?
The IUPAC name of N-cyclobutyl-4-fluoro-N-(2-hydroxyethyl)-3-nitrobenzenesulfonamide (CID 102867609) is N-cyclobutyl-4-fluoro-N-(2-hydroxyethyl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-cyclobutyl-4-fluoro-N-(2-hydroxyethyl)-3-nitrobenzenesulfonamide?
The canonical SMILES for N-cyclobutyl-4-fluoro-N-(2-hydroxyethyl)-3-nitrobenzenesulfonamide is O=[N+]([O-])c1cc(S(=O)(=O)N(CCO)C2CCC2)ccc1F.
What is the InChIKey of N-cyclobutyl-4-fluoro-N-(2-hydroxyethyl)-3-nitrobenzenesulfonamide?
The InChIKey is CZIMDRLAZCEGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O5S/c13-11-5-4-10(8-12(11)15(17)18)21(19,20)14(6-7-16)9-2-1-3-9/h4-5,8-9,16H,1-3,6-7H2.
What are the key properties of N-cyclobutyl-4-fluoro-N-(2-hydroxyethyl)-3-nitrobenzenesulfonamide?
N-cyclobutyl-4-fluoro-N-(2-hydroxyethyl)-3-nitrobenzenesulfonamide has a molecular weight of 318.33 g/mol, XLogP of 1.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclobutyl-4-fluoro-N-(2-hydroxyethyl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 102867609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).