3-chloro-4-cyano-N-[1-(oxolan-3-yl)ethyl]benzenesulfonamide

C13H15ClN2O3S — CID 115650641

IUPAC3-chloro-4-cyano-N-[1-(oxolan-3-yl)ethyl]benzenesulfonamide
SMILESCC(NS(=O)(=O)c1ccc(C#N)c(Cl)c1)C1CCOC1
InChIInChI=1S/C13H15ClN2O3S/c1-9(11-4-5-19-8-11)16-20(17,18)12-3-2-10(7-15)13(14)6-12/h2-3,6,9,11,16H,4-5,8H2,1H3
InChIKeyUGUBPFVUHJLTJO-UHFFFAOYSA-N
MW314.79 g/mol
LogP1.91
Rot. Bonds4

About 3-chloro-4-cyano-N-[1-(oxolan-3-yl)ethyl]benzenesulfonamide

3-chloro-4-cyano-N-[1-(oxolan-3-yl)ethyl]benzenesulfonamide (PubChem CID 115650641) has the molecular formula C13H15ClN2O3S and a molecular weight of 314.79 g/mol. Its IUPAC name is 3-chloro-4-cyano-N-[1-(oxolan-3-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-cyano-N-[1-(oxolan-3-yl)ethyl]benzenesulfonamide
PubChem CID115650641
Molecular FormulaC13H15ClN2O3S
Molecular Weight314.79 g/mol
Exact Mass314.05
IUPAC Name3-chloro-4-cyano-N-[1-(oxolan-3-yl)ethyl]benzenesulfonamide
SMILESCC(NS(=O)(=O)c1ccc(C#N)c(Cl)c1)C1CCOC1
InChIInChI=1S/C13H15ClN2O3S/c1-9(11-4-5-19-8-11)16-20(17,18)12-3-2-10(7-15)13(14)6-12/h2-3,6,9,11,16H,4-5,8H2,1H3
InChIKeyUGUBPFVUHJLTJO-UHFFFAOYSA-N
XLogP1.91
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.79
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-4-cyano-N-[1-(oxolan-3-yl)ethyl]benzenesulfonamide
CID 103989534
3-chloro-4-cyano-N-(oxolan-3-yl)benzenesulfonamide
CID 112703665
3-chloro-4-cyano-N-propan-2-ylbenzenesulfonamide
CID 112684851
3-[1-(oxolan-3-yl)ethylsulfamoyl]benzenesulfonyl fluoride
CID 114958508
3-cyano-N-[1-(oxan-4-yl)ethyl]benzenesulfonamide
CID 103768645
4-cyano-N-(1-cyclopentylethyl)-3-methylbenzenesulfonamide
CID 106833286
methyl (2S)-2-[(3-chloro-4-cyanophenyl)sulfonylamino]propanoate
CID 87040378
3-chloro-4-cyano-N-(1-hydroxypropan-2-yl)benzenesulfonamide
CID 115755311
5-bromo-4-chloro-N-[1-(oxolan-3-yl)ethyl]thiophene-2-sulfonamide
CID 115685447
1-(2-cyanophenyl)-N-[1-(oxolan-3-yl)ethyl]methanesulfonamide
CID 115752971
3-chloro-4-cyano-N-[1-(5-methylthiophen-2-yl)ethyl]benzenesulfonamide
CID 115590735
N-(1-amino-4-methylpentan-2-yl)-3-chloro-4-cyanobenzenesulfonamide
CID 115752456

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-cyano-N-[1-(oxolan-3-yl)ethyl]benzenesulfonamide?
The IUPAC name of 3-chloro-4-cyano-N-[1-(oxolan-3-yl)ethyl]benzenesulfonamide (CID 115650641) is 3-chloro-4-cyano-N-[1-(oxolan-3-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-cyano-N-[1-(oxolan-3-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-4-cyano-N-[1-(oxolan-3-yl)ethyl]benzenesulfonamide is CC(NS(=O)(=O)c1ccc(C#N)c(Cl)c1)C1CCOC1.
What is the InChIKey of 3-chloro-4-cyano-N-[1-(oxolan-3-yl)ethyl]benzenesulfonamide?
The InChIKey is UGUBPFVUHJLTJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O3S/c1-9(11-4-5-19-8-11)16-20(17,18)12-3-2-10(7-15)13(14)6-12/h2-3,6,9,11,16H,4-5,8H2,1H3.
What are the key properties of 3-chloro-4-cyano-N-[1-(oxolan-3-yl)ethyl]benzenesulfonamide?
3-chloro-4-cyano-N-[1-(oxolan-3-yl)ethyl]benzenesulfonamide has a molecular weight of 314.79 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-cyano-N-[1-(oxolan-3-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 115650641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).