3-chloro-N-methyl-N-(oxolan-3-ylmethyl)benzenesulfonamide

C12H16ClNO3S — CID 110875827

IUPAC3-chloro-N-methyl-N-(oxolan-3-ylmethyl)benzenesulfonamide
SMILESCN(CC1CCOC1)S(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C12H16ClNO3S/c1-14(8-10-5-6-17-9-10)18(15,16)12-4-2-3-11(13)7-12/h2-4,7,10H,5-6,8-9H2,1H3
InChIKeyCDLUVDXGVLRWSM-UHFFFAOYSA-N
MW289.78 g/mol
LogP2.00
Rot. Bonds4

About 3-chloro-N-methyl-N-(oxolan-3-ylmethyl)benzenesulfonamide

3-chloro-N-methyl-N-(oxolan-3-ylmethyl)benzenesulfonamide (PubChem CID 110875827) has the molecular formula C12H16ClNO3S and a molecular weight of 289.78 g/mol. Its IUPAC name is 3-chloro-N-methyl-N-(oxolan-3-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-methyl-N-(oxolan-3-ylmethyl)benzenesulfonamide
PubChem CID110875827
Molecular FormulaC12H16ClNO3S
Molecular Weight289.78 g/mol
Exact Mass289.05
IUPAC Name3-chloro-N-methyl-N-(oxolan-3-ylmethyl)benzenesulfonamide
SMILESCN(CC1CCOC1)S(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C12H16ClNO3S/c1-14(8-10-5-6-17-9-10)18(15,16)12-4-2-3-11(13)7-12/h2-4,7,10H,5-6,8-9H2,1H3
InChIKeyCDLUVDXGVLRWSM-UHFFFAOYSA-N
XLogP2.00
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.78
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-methyl-N-(oxolan-3-ylmethyl)benzenesulfonamide?
The IUPAC name of 3-chloro-N-methyl-N-(oxolan-3-ylmethyl)benzenesulfonamide (CID 110875827) is 3-chloro-N-methyl-N-(oxolan-3-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-N-methyl-N-(oxolan-3-ylmethyl)benzenesulfonamide?
The canonical SMILES for 3-chloro-N-methyl-N-(oxolan-3-ylmethyl)benzenesulfonamide is CN(CC1CCOC1)S(=O)(=O)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-methyl-N-(oxolan-3-ylmethyl)benzenesulfonamide?
The InChIKey is CDLUVDXGVLRWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3S/c1-14(8-10-5-6-17-9-10)18(15,16)12-4-2-3-11(13)7-12/h2-4,7,10H,5-6,8-9H2,1H3.
What are the key properties of 3-chloro-N-methyl-N-(oxolan-3-ylmethyl)benzenesulfonamide?
3-chloro-N-methyl-N-(oxolan-3-ylmethyl)benzenesulfonamide has a molecular weight of 289.78 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-methyl-N-(oxolan-3-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 110875827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).