N-butyl-N-(1,1-dioxothiolan-3-yl)benzenesulfonamide

C14H21NO4S2 — CID 2905982

IUPACN-butyl-N-(1,1-dioxothiolan-3-yl)benzenesulfonamide
SMILESCCCCN(C1CCS(=O)(=O)C1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H21NO4S2/c1-2-3-10-15(13-9-11-20(16,17)12-13)21(18,19)14-7-5-4-6-8-14/h4-8,13H,2-3,9-12H2,1H3
InChIKeyYOMVEJNJCQURHL-UHFFFAOYSA-N
MW331.46 g/mol
LogP1.66
Rot. Bonds6

About N-butyl-N-(1,1-dioxothiolan-3-yl)benzenesulfonamide

N-butyl-N-(1,1-dioxothiolan-3-yl)benzenesulfonamide (PubChem CID 2905982) has the molecular formula C14H21NO4S2 and a molecular weight of 331.46 g/mol. Its IUPAC name is N-butyl-N-(1,1-dioxothiolan-3-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-butyl-N-(1,1-dioxothiolan-3-yl)benzenesulfonamide
PubChem CID2905982
Molecular FormulaC14H21NO4S2
Molecular Weight331.46 g/mol
Exact Mass331.09
IUPAC NameN-butyl-N-(1,1-dioxothiolan-3-yl)benzenesulfonamide
SMILESCCCCN(C1CCS(=O)(=O)C1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H21NO4S2/c1-2-3-10-15(13-9-11-20(16,17)12-13)21(18,19)14-7-5-4-6-8-14/h4-8,13H,2-3,9-12H2,1H3
InChIKeyYOMVEJNJCQURHL-UHFFFAOYSA-N
XLogP1.66
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 51.66
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)benzenesulfonamide?
The IUPAC name of N-butyl-N-(1,1-dioxothiolan-3-yl)benzenesulfonamide (CID 2905982) is N-butyl-N-(1,1-dioxothiolan-3-yl)benzenesulfonamide.
What is the SMILES notation for N-butyl-N-(1,1-dioxothiolan-3-yl)benzenesulfonamide?
The canonical SMILES for N-butyl-N-(1,1-dioxothiolan-3-yl)benzenesulfonamide is CCCCN(C1CCS(=O)(=O)C1)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-butyl-N-(1,1-dioxothiolan-3-yl)benzenesulfonamide?
The InChIKey is YOMVEJNJCQURHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S2/c1-2-3-10-15(13-9-11-20(16,17)12-13)21(18,19)14-7-5-4-6-8-14/h4-8,13H,2-3,9-12H2,1H3.
What are the key properties of N-butyl-N-(1,1-dioxothiolan-3-yl)benzenesulfonamide?
N-butyl-N-(1,1-dioxothiolan-3-yl)benzenesulfonamide has a molecular weight of 331.46 g/mol, XLogP of 1.66, 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)benzenesulfonamide is sourced from PubChem (CID 2905982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).