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

C14H20FNO4S2 — CID 7260324

IUPACN-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]-4-fluorobenzenesulfonamide
SMILESCCCCN([C@H]1CCS(=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/t13-/m0/s1
InChIKeyRIGYQOREQDJCTN-ZDUSSCGKSA-N
MW349.45 g/mol
LogP1.80
Rot. Bonds6

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

N-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]-4-fluorobenzenesulfonamide (PubChem CID 7260324) has the molecular formula C14H20FNO4S2 and a molecular weight of 349.45 g/mol. Its IUPAC name is N-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]-4-fluorobenzenesulfonamide
PubChem CID7260324
Molecular FormulaC14H20FNO4S2
Molecular Weight349.45 g/mol
Exact Mass349.08
IUPAC NameN-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]-4-fluorobenzenesulfonamide
SMILESCCCCN([C@H]1CCS(=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/t13-/m0/s1
InChIKeyRIGYQOREQDJCTN-ZDUSSCGKSA-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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Related Compounds

1-(4-Fluorobenzenesulfonyl)pyrrolidine
CID 796578
3-[Methyl(phenylsulfonyl)amino]thiolane-1,1-dione
CID 3152342
1-(4-Methylsulfanylphenyl)sulfonylpyrrolidine
CID 967574
4-fluoro-N-methyl-N-(3-methyl-1,1-dioxidotetrahydro-3-thienyl)benzenesulfonamide
CID 2984485
1-(2-(Phenylsulfonyl)ethyl)pyrrolidine
CID 2778353
N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-propylbenzenesulfonamide
CID 18083639
N-cyclohexyl-N-ethyl-4-fluorobenzenesulfonamide
CID 668996
4-[(4-Fluorophenyl)sulfonyl]thiomorpholine
CID 747730
3-{Butyl[(4-methylphenyl)sulfonyl]amino}thiolane-1,1-dione
CID 2857218
N-butyl-N-ethyl-4-fluorobenzenesulfonamide
CID 2164637
n-(1,1-Dioxidotetrahydrothiophen-3-yl)-4-fluorobenzenesulfonamide
CID 2810892
N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-ethylbenzenesulfonamide
CID 18573649

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]-4-fluorobenzenesulfonamide (CID 7260324) is N-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]-4-fluorobenzenesulfonamide is CCCCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]-4-fluorobenzenesulfonamide?
The InChIKey is RIGYQOREQDJCTN-ZDUSSCGKSA-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/t13-/m0/s1.
What are the key properties of N-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]-4-fluorobenzenesulfonamide?
N-butyl-N-[(3S)-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-[(3S)-1,1-dioxothiolan-3-yl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 7260324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).