3-(cyclobutylcarbamoyl)-2-fluoro-5-nitrobenzenesulfonyl chloride

C11H10ClFN2O5S — CID 65397013

IUPAC3-(cyclobutylcarbamoyl)-2-fluoro-5-nitrobenzenesulfonyl chloride
SMILESO=C(NC1CCC1)c1cc([N+](=O)[O-])cc(S(=O)(=O)Cl)c1F
InChIInChI=1S/C11H10ClFN2O5S/c12-21(19,20)9-5-7(15(17)18)4-8(10(9)13)11(16)14-6-2-1-3-6/h4-6H,1-3H2,(H,14,16)
InChIKeyMOTKLCQIFSPJOO-UHFFFAOYSA-N
MW336.73 g/mol
LogP1.94
Rot. Bonds4

About 3-(cyclobutylcarbamoyl)-2-fluoro-5-nitrobenzenesulfonyl chloride

3-(cyclobutylcarbamoyl)-2-fluoro-5-nitrobenzenesulfonyl chloride (PubChem CID 65397013) has the molecular formula C11H10ClFN2O5S and a molecular weight of 336.73 g/mol. Its IUPAC name is 3-(cyclobutylcarbamoyl)-2-fluoro-5-nitrobenzenesulfonyl chloride.

Molecular Properties

Compound Name3-(cyclobutylcarbamoyl)-2-fluoro-5-nitrobenzenesulfonyl chloride
PubChem CID65397013
Molecular FormulaC11H10ClFN2O5S
Molecular Weight336.73 g/mol
Exact Mass336.00
IUPAC Name3-(cyclobutylcarbamoyl)-2-fluoro-5-nitrobenzenesulfonyl chloride
SMILESO=C(NC1CCC1)c1cc([N+](=O)[O-])cc(S(=O)(=O)Cl)c1F
InChIInChI=1S/C11H10ClFN2O5S/c12-21(19,20)9-5-7(15(17)18)4-8(10(9)13)11(16)14-6-2-1-3-6/h4-6H,1-3H2,(H,14,16)
InChIKeyMOTKLCQIFSPJOO-UHFFFAOYSA-N
XLogP1.94
TPSA106.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.73
LogP ≤ 51.94
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

N-cyclopropyl-2-fluoro-5-nitro-3-sulfamoylbenzamide
CID 65374989
3-(cyclohexylcarbamoyl)-2,5-difluorobenzenesulfonyl chloride
CID 65366757
cyclobutyl 3-chlorosulfonyl-2-fluoro-5-nitrobenzoate
CID 65373364
2-fluoro-3-(2-fluoroethylcarbamoyl)-5-nitrobenzenesulfonyl chloride
CID 114267173
2-amino-3-chloro-N-cyclobutyl-5-nitrobenzamide
CID 107200431
2-fluoro-3-methyl-N-(4-methylcyclohexyl)-5-nitrobenzamide
CID 103297073
3-(cyclobutylcarbamoyl)-5-fluoro-2-methylbenzenesulfonyl chloride
CID 65397012
2-chloro-5-(cyclobutylcarbamoyl)-3-nitrobenzenesulfonyl chloride
CID 65398164
N-cyclopentyl-2-fluoro-4-nitrobenzamide
CID 61037803
N-cyclobutyl-2-iodo-5-nitrobenzamide
CID 62416139
N-cyclooctyl-3,5-dinitrobenzamide
CID 4130171
1-N,3-N-dicyclopentyl-5-nitrobenzene-1,3-dicarboxamide
CID 4058305

Frequently Asked Questions

What is the IUPAC name of 3-(cyclobutylcarbamoyl)-2-fluoro-5-nitrobenzenesulfonyl chloride?
The IUPAC name of 3-(cyclobutylcarbamoyl)-2-fluoro-5-nitrobenzenesulfonyl chloride (CID 65397013) is 3-(cyclobutylcarbamoyl)-2-fluoro-5-nitrobenzenesulfonyl chloride.
What is the SMILES notation for 3-(cyclobutylcarbamoyl)-2-fluoro-5-nitrobenzenesulfonyl chloride?
The canonical SMILES for 3-(cyclobutylcarbamoyl)-2-fluoro-5-nitrobenzenesulfonyl chloride is O=C(NC1CCC1)c1cc([N+](=O)[O-])cc(S(=O)(=O)Cl)c1F.
What is the InChIKey of 3-(cyclobutylcarbamoyl)-2-fluoro-5-nitrobenzenesulfonyl chloride?
The InChIKey is MOTKLCQIFSPJOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClFN2O5S/c12-21(19,20)9-5-7(15(17)18)4-8(10(9)13)11(16)14-6-2-1-3-6/h4-6H,1-3H2,(H,14,16).
What are the key properties of 3-(cyclobutylcarbamoyl)-2-fluoro-5-nitrobenzenesulfonyl chloride?
3-(cyclobutylcarbamoyl)-2-fluoro-5-nitrobenzenesulfonyl chloride has a molecular weight of 336.73 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclobutylcarbamoyl)-2-fluoro-5-nitrobenzenesulfonyl chloride is sourced from PubChem (CID 65397013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).