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

C11H13ClFNO4S2 — CID 47113430

IUPAC3-chloro-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-methylbenzenesulfonamide
SMILESCN(C1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C11H13ClFNO4S2/c1-14(8-4-5-19(15,16)7-8)20(17,18)9-2-3-11(13)10(12)6-9/h2-3,6,8H,4-5,7H2,1H3
InChIKeyKBJRYDDTSCVGRG-UHFFFAOYSA-N
MW341.81 g/mol
LogP1.29
Rot. Bonds3

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

3-chloro-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-methylbenzenesulfonamide (PubChem CID 47113430) has the molecular formula C11H13ClFNO4S2 and a molecular weight of 341.81 g/mol. Its IUPAC name is 3-chloro-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-methylbenzenesulfonamide
PubChem CID47113430
Molecular FormulaC11H13ClFNO4S2
Molecular Weight341.81 g/mol
Exact Mass341.00
IUPAC Name3-chloro-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-methylbenzenesulfonamide
SMILESCN(C1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C11H13ClFNO4S2/c1-14(8-4-5-19(15,16)7-8)20(17,18)9-2-3-11(13)10(12)6-9/h2-3,6,8H,4-5,7H2,1H3
InChIKeyKBJRYDDTSCVGRG-UHFFFAOYSA-N
XLogP1.29
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.81
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)-4-fluorobenzenesulfonamide
CID 51284603
3-chloro-N-(1,1-dioxothiolan-3-yl)-N,4-dimethylbenzenesulfonamide
CID 47190072
3-cyano-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-methylbenzenesulfonamide
CID 63239745
N-[(3R)-1,1-dioxothiolan-3-yl]-3,4-dimethoxy-N-methylbenzenesulfonamide
CID 1251787
4-bromo-N-(1,1-dioxothiolan-3-yl)-N-methylbenzenesulfonamide
CID 47113368
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-3-nitrobenzenesulfonamide
CID 7260394
3-amino-N-(1,1-dioxothiolan-3-yl)-5-fluoro-N-methylbenzenesulfonamide
CID 63321663
4-cyano-N-(1,1-dioxothiolan-3-yl)-N,3-dimethylbenzenesulfonamide
CID 106832945
3-chloro-4-fluoro-N,N-dimethylbenzenesulfonamide
CID 697776
4-acetyl-N-(1,1-dioxothiolan-3-yl)-N-methylbenzenesulfonamide
CID 3738114
4-amino-2,6-dichloro-N-(1,1-dioxothiolan-3-yl)-N-methylbenzenesulfonamide
CID 43648502
4-(bromomethyl)-N-(1,1-dioxothiolan-3-yl)-N-methylbenzenesulfonamide
CID 65481783

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-methylbenzenesulfonamide?
The IUPAC name of 3-chloro-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-methylbenzenesulfonamide (CID 47113430) is 3-chloro-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-methylbenzenesulfonamide?
The canonical SMILES for 3-chloro-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-methylbenzenesulfonamide is CN(C1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-chloro-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-methylbenzenesulfonamide?
The InChIKey is KBJRYDDTSCVGRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFNO4S2/c1-14(8-4-5-19(15,16)7-8)20(17,18)9-2-3-11(13)10(12)6-9/h2-3,6,8H,4-5,7H2,1H3.
What are the key properties of 3-chloro-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-methylbenzenesulfonamide?
3-chloro-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-methylbenzenesulfonamide has a molecular weight of 341.81 g/mol, XLogP of 1.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-methylbenzenesulfonamide is sourced from PubChem (CID 47113430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).