2-chloro-5-cyano-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]benzenesulfonamide

C13H15ClN2O4S — CID 107389862

IUPAC2-chloro-5-cyano-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]benzenesulfonamide
SMILESCC1(C)OCC(CNS(=O)(=O)c2cc(C#N)ccc2Cl)O1
InChIInChI=1S/C13H15ClN2O4S/c1-13(2)19-8-10(20-13)7-16-21(17,18)12-5-9(6-15)3-4-11(12)14/h3-5,10,16H,7-8H2,1-2H3
InChIKeyUDVQWVTWDCZEFA-UHFFFAOYSA-N
MW330.79 g/mol
LogP1.64
Rot. Bonds4

About 2-chloro-5-cyano-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]benzenesulfonamide

2-chloro-5-cyano-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]benzenesulfonamide (PubChem CID 107389862) has the molecular formula C13H15ClN2O4S and a molecular weight of 330.79 g/mol. Its IUPAC name is 2-chloro-5-cyano-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-5-cyano-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]benzenesulfonamide
PubChem CID107389862
Molecular FormulaC13H15ClN2O4S
Molecular Weight330.79 g/mol
Exact Mass330.04
IUPAC Name2-chloro-5-cyano-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]benzenesulfonamide
SMILESCC1(C)OCC(CNS(=O)(=O)c2cc(C#N)ccc2Cl)O1
InChIInChI=1S/C13H15ClN2O4S/c1-13(2)19-8-10(20-13)7-16-21(17,18)12-5-9(6-15)3-4-11(12)14/h3-5,10,16H,7-8H2,1-2H3
InChIKeyUDVQWVTWDCZEFA-UHFFFAOYSA-N
XLogP1.64
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.79
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-cyano-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]benzenesulfonamide?
The IUPAC name of 2-chloro-5-cyano-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]benzenesulfonamide (CID 107389862) is 2-chloro-5-cyano-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-5-cyano-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]benzenesulfonamide?
The canonical SMILES for 2-chloro-5-cyano-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]benzenesulfonamide is CC1(C)OCC(CNS(=O)(=O)c2cc(C#N)ccc2Cl)O1.
What is the InChIKey of 2-chloro-5-cyano-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]benzenesulfonamide?
The InChIKey is UDVQWVTWDCZEFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O4S/c1-13(2)19-8-10(20-13)7-16-21(17,18)12-5-9(6-15)3-4-11(12)14/h3-5,10,16H,7-8H2,1-2H3.
What are the key properties of 2-chloro-5-cyano-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]benzenesulfonamide?
2-chloro-5-cyano-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]benzenesulfonamide has a molecular weight of 330.79 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-cyano-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 107389862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).