3-chloro-4-methoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide

C12H16ClNO4S — CID 2963993

IUPAC3-chloro-4-methoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC2CCCO2)cc1Cl
InChIInChI=1S/C12H16ClNO4S/c1-17-12-5-4-10(7-11(12)13)19(15,16)14-8-9-3-2-6-18-9/h4-5,7,9,14H,2-3,6,8H2,1H3
InChIKeyHHONNDDKGPGYIM-UHFFFAOYSA-N
MW305.78 g/mol
LogP1.81
Rot. Bonds5

About 3-chloro-4-methoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide

3-chloro-4-methoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide (PubChem CID 2963993) has the molecular formula C12H16ClNO4S and a molecular weight of 305.78 g/mol. Its IUPAC name is 3-chloro-4-methoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-methoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide
PubChem CID2963993
Molecular FormulaC12H16ClNO4S
Molecular Weight305.78 g/mol
Exact Mass305.05
IUPAC Name3-chloro-4-methoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC2CCCO2)cc1Cl
InChIInChI=1S/C12H16ClNO4S/c1-17-12-5-4-10(7-11(12)13)19(15,16)14-8-9-3-2-6-18-9/h4-5,7,9,14H,2-3,6,8H2,1H3
InChIKeyHHONNDDKGPGYIM-UHFFFAOYSA-N
XLogP1.81
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.78
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 3-chloro-4-methoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide (CID 2963993) is 3-chloro-4-methoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-methoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 3-chloro-4-methoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide is COc1ccc(S(=O)(=O)NCC2CCCO2)cc1Cl.
What is the InChIKey of 3-chloro-4-methoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The InChIKey is HHONNDDKGPGYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO4S/c1-17-12-5-4-10(7-11(12)13)19(15,16)14-8-9-3-2-6-18-9/h4-5,7,9,14H,2-3,6,8H2,1H3.
What are the key properties of 3-chloro-4-methoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide?
3-chloro-4-methoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide has a molecular weight of 305.78 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 2963993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).