2-chloro-5-cyano-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzenesulfonamide

C13H15ClN2O4S — CID 107271407

IUPAC2-chloro-5-cyano-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzenesulfonamide
SMILESCC1OCCC1(O)CNS(=O)(=O)c1cc(C#N)ccc1Cl
InChIInChI=1S/C13H15ClN2O4S/c1-9-13(17,4-5-20-9)8-16-21(18,19)12-6-10(7-15)2-3-11(12)14/h2-3,6,9,16-17H,4-5,8H2,1H3
InChIKeyMMXTXJFGQJECLC-UHFFFAOYSA-N
MW330.79 g/mol
LogP1.03
Rot. Bonds4

About 2-chloro-5-cyano-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzenesulfonamide

2-chloro-5-cyano-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzenesulfonamide (PubChem CID 107271407) has the molecular formula C13H15ClN2O4S and a molecular weight of 330.79 g/mol. Its IUPAC name is 2-chloro-5-cyano-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-5-cyano-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzenesulfonamide
PubChem CID107271407
Molecular FormulaC13H15ClN2O4S
Molecular Weight330.79 g/mol
Exact Mass330.04
IUPAC Name2-chloro-5-cyano-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzenesulfonamide
SMILESCC1OCCC1(O)CNS(=O)(=O)c1cc(C#N)ccc1Cl
InChIInChI=1S/C13H15ClN2O4S/c1-9-13(17,4-5-20-9)8-16-21(18,19)12-6-10(7-15)2-3-11(12)14/h2-3,6,9,16-17H,4-5,8H2,1H3
InChIKeyMMXTXJFGQJECLC-UHFFFAOYSA-N
XLogP1.03
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.79
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-5-fluoro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzenesulfonamide
CID 107271388
2-chloro-N-[[(2R,3S)-3-hydroxy-2-methyloxolan-3-yl]methyl]-5-propan-2-ylbenzenesulfonamide
CID 124850098
3-amino-2,4-dichloro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzenesulfonamide
CID 106099337
2-chloro-5-cyano-N-[(1-hydroxycyclopentyl)methyl]benzenesulfonamide
CID 80704617
2-chloro-5-cyano-N-ethylbenzenesulfonamide
CID 80704238
4-chloro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-2-methylbenzenesulfonamide
CID 107271501
5-amino-2-chloro-4-fluoro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzenesulfonamide
CID 106099356
2-cyano-3-fluoro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzenesulfonamide
CID 107271547
2-chloro-5-cyano-N-[(1-propylcyclopropyl)methyl]benzenesulfonamide
CID 104919307
N-[(1-aminocyclohexyl)methyl]-2-chloro-5-cyanobenzenesulfonamide
CID 80697074
5-amino-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-2-methylbenzenesulfonamide
CID 106099334
2-chloro-5-cyano-N-(2-oxopropyl)benzenesulfonamide
CID 80704539

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-cyano-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzenesulfonamide?
The IUPAC name of 2-chloro-5-cyano-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzenesulfonamide (CID 107271407) is 2-chloro-5-cyano-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-5-cyano-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzenesulfonamide?
The canonical SMILES for 2-chloro-5-cyano-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzenesulfonamide is CC1OCCC1(O)CNS(=O)(=O)c1cc(C#N)ccc1Cl.
What is the InChIKey of 2-chloro-5-cyano-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzenesulfonamide?
The InChIKey is MMXTXJFGQJECLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O4S/c1-9-13(17,4-5-20-9)8-16-21(18,19)12-6-10(7-15)2-3-11(12)14/h2-3,6,9,16-17H,4-5,8H2,1H3.
What are the key properties of 2-chloro-5-cyano-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzenesulfonamide?
2-chloro-5-cyano-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzenesulfonamide has a molecular weight of 330.79 g/mol, XLogP of 1.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-cyano-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 107271407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).