4-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)-2-fluoro-N-methylbenzenesulfonamide

C12H15ClFNO4S2 — CID 79177232

IUPAC4-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)-2-fluoro-N-methylbenzenesulfonamide
SMILESCN(C1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(CCl)cc1F
InChIInChI=1S/C12H15ClFNO4S2/c1-15(10-4-5-20(16,17)8-10)21(18,19)12-3-2-9(7-13)6-11(12)14/h2-3,6,10H,4-5,7-8H2,1H3
InChIKeyKMRJVSIVFJSKSQ-UHFFFAOYSA-N
MW355.84 g/mol
LogP1.37
Rot. Bonds4

About 4-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)-2-fluoro-N-methylbenzenesulfonamide

4-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)-2-fluoro-N-methylbenzenesulfonamide (PubChem CID 79177232) has the molecular formula C12H15ClFNO4S2 and a molecular weight of 355.84 g/mol. Its IUPAC name is 4-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)-2-fluoro-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)-2-fluoro-N-methylbenzenesulfonamide
PubChem CID79177232
Molecular FormulaC12H15ClFNO4S2
Molecular Weight355.84 g/mol
Exact Mass355.01
IUPAC Name4-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)-2-fluoro-N-methylbenzenesulfonamide
SMILESCN(C1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(CCl)cc1F
InChIInChI=1S/C12H15ClFNO4S2/c1-15(10-4-5-20(16,17)8-10)21(18,19)12-3-2-9(7-13)6-11(12)14/h2-3,6,10H,4-5,7-8H2,1H3
InChIKeyKMRJVSIVFJSKSQ-UHFFFAOYSA-N
XLogP1.37
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.84
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-(chloromethyl)-2-fluoro-N-methyl-N-(4-methylcyclohexyl)benzenesulfonamide
CID 79177446
2-amino-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-methylbenzenesulfonamide
CID 43648484
N-(1,1-dioxothiolan-3-yl)-5-fluoro-N,2-dimethylbenzenesulfonamide
CID 47190070
4-chloro-N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)-2-fluorobenzenesulfonamide
CID 51284609
N-[(3S)-1,1-dioxothiolan-3-yl]-N,2,4-trimethylbenzenesulfonamide
CID 129370634
3-chloro-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-methylbenzenesulfonamide
CID 47113430
2-fluoro-4-(hydroxymethyl)-N-methyl-N-(1-methylpiperidin-4-yl)benzenesulfonamide
CID 79178367
N-[4-(chloromethyl)phenyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 43648929
4-(bromomethyl)-N-(1,1-dioxothiolan-3-yl)-N-methylbenzenesulfonamide
CID 65481783
4-(chloromethyl)-N-cyclopentyl-2-methoxy-N-methylbenzenesulfonamide
CID 102704178
4-(aminomethyl)-2-fluoro-N-methyl-N-(4-methylcyclohexyl)benzenesulfonamide
CID 79179448
N-cyclopropyl-4-(ethylaminomethyl)-2-fluoro-N-methylbenzenesulfonamide
CID 79187108

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)-2-fluoro-N-methylbenzenesulfonamide?
The IUPAC name of 4-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)-2-fluoro-N-methylbenzenesulfonamide (CID 79177232) is 4-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)-2-fluoro-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)-2-fluoro-N-methylbenzenesulfonamide?
The canonical SMILES for 4-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)-2-fluoro-N-methylbenzenesulfonamide is CN(C1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(CCl)cc1F.
What is the InChIKey of 4-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)-2-fluoro-N-methylbenzenesulfonamide?
The InChIKey is KMRJVSIVFJSKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO4S2/c1-15(10-4-5-20(16,17)8-10)21(18,19)12-3-2-9(7-13)6-11(12)14/h2-3,6,10H,4-5,7-8H2,1H3.
What are the key properties of 4-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)-2-fluoro-N-methylbenzenesulfonamide?
4-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)-2-fluoro-N-methylbenzenesulfonamide has a molecular weight of 355.84 g/mol, XLogP of 1.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)-2-fluoro-N-methylbenzenesulfonamide is sourced from PubChem (CID 79177232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).