N-butyl-N-(1,1-dioxothiolan-3-yl)-4-fluorobenzenesulfonamide

C14H20FNO4S2 — CID 2978764

IUPACN-butyl-N-(1,1-dioxothiolan-3-yl)-4-fluorobenzenesulfonamide
SMILESCCCCN(C1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C14H20FNO4S2/c1-2-3-9-16(13-8-10-21(17,18)11-13)22(19,20)14-6-4-12(15)5-7-14/h4-7,13H,2-3,8-11H2,1H3
InChIKeyRIGYQOREQDJCTN-UHFFFAOYSA-N
MW349.45 g/mol
LogP1.80
Rot. Bonds6

About N-butyl-N-(1,1-dioxothiolan-3-yl)-4-fluorobenzenesulfonamide

N-butyl-N-(1,1-dioxothiolan-3-yl)-4-fluorobenzenesulfonamide (PubChem CID 2978764) has the molecular formula C14H20FNO4S2 and a molecular weight of 349.45 g/mol. Its IUPAC name is N-butyl-N-(1,1-dioxothiolan-3-yl)-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-butyl-N-(1,1-dioxothiolan-3-yl)-4-fluorobenzenesulfonamide
PubChem CID2978764
Molecular FormulaC14H20FNO4S2
Molecular Weight349.45 g/mol
Exact Mass349.08
IUPAC NameN-butyl-N-(1,1-dioxothiolan-3-yl)-4-fluorobenzenesulfonamide
SMILESCCCCN(C1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C14H20FNO4S2/c1-2-3-9-16(13-8-10-21(17,18)11-13)22(19,20)14-6-4-12(15)5-7-14/h4-7,13H,2-3,8-11H2,1H3
InChIKeyRIGYQOREQDJCTN-UHFFFAOYSA-N
XLogP1.80
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N-(1,1-dioxothiolan-3-yl)-4-fluorobenzenesulfonamide?
The IUPAC name of N-butyl-N-(1,1-dioxothiolan-3-yl)-4-fluorobenzenesulfonamide (CID 2978764) is N-butyl-N-(1,1-dioxothiolan-3-yl)-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-butyl-N-(1,1-dioxothiolan-3-yl)-4-fluorobenzenesulfonamide?
The canonical SMILES for N-butyl-N-(1,1-dioxothiolan-3-yl)-4-fluorobenzenesulfonamide is CCCCN(C1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-butyl-N-(1,1-dioxothiolan-3-yl)-4-fluorobenzenesulfonamide?
The InChIKey is RIGYQOREQDJCTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO4S2/c1-2-3-9-16(13-8-10-21(17,18)11-13)22(19,20)14-6-4-12(15)5-7-14/h4-7,13H,2-3,8-11H2,1H3.
What are the key properties of N-butyl-N-(1,1-dioxothiolan-3-yl)-4-fluorobenzenesulfonamide?
N-butyl-N-(1,1-dioxothiolan-3-yl)-4-fluorobenzenesulfonamide has a molecular weight of 349.45 g/mol, XLogP of 1.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-(1,1-dioxothiolan-3-yl)-4-fluorobenzenesulfonamide is sourced from PubChem (CID 2978764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).