3-chloro-N-(oxolan-3-ylmethyl)-N-propylbenzenesulfonamide

C14H20ClNO3S — CID 91915436

IUPAC3-chloro-N-(oxolan-3-ylmethyl)-N-propylbenzenesulfonamide
SMILESCCCN(CC1CCOC1)S(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C14H20ClNO3S/c1-2-7-16(10-12-6-8-19-11-12)20(17,18)14-5-3-4-13(15)9-14/h3-5,9,12H,2,6-8,10-11H2,1H3
InChIKeyCYJZCKRPMIFNRF-UHFFFAOYSA-N
MW317.84 g/mol
LogP2.78
Rot. Bonds6

About 3-chloro-N-(oxolan-3-ylmethyl)-N-propylbenzenesulfonamide

3-chloro-N-(oxolan-3-ylmethyl)-N-propylbenzenesulfonamide (PubChem CID 91915436) has the molecular formula C14H20ClNO3S and a molecular weight of 317.84 g/mol. Its IUPAC name is 3-chloro-N-(oxolan-3-ylmethyl)-N-propylbenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-(oxolan-3-ylmethyl)-N-propylbenzenesulfonamide
PubChem CID91915436
Molecular FormulaC14H20ClNO3S
Molecular Weight317.84 g/mol
Exact Mass317.09
IUPAC Name3-chloro-N-(oxolan-3-ylmethyl)-N-propylbenzenesulfonamide
SMILESCCCN(CC1CCOC1)S(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C14H20ClNO3S/c1-2-7-16(10-12-6-8-19-11-12)20(17,18)14-5-3-4-13(15)9-14/h3-5,9,12H,2,6-8,10-11H2,1H3
InChIKeyCYJZCKRPMIFNRF-UHFFFAOYSA-N
XLogP2.78
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.84
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(oxolan-3-ylmethyl)-N-propylbenzenesulfonamide?
The IUPAC name of 3-chloro-N-(oxolan-3-ylmethyl)-N-propylbenzenesulfonamide (CID 91915436) is 3-chloro-N-(oxolan-3-ylmethyl)-N-propylbenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-(oxolan-3-ylmethyl)-N-propylbenzenesulfonamide?
The canonical SMILES for 3-chloro-N-(oxolan-3-ylmethyl)-N-propylbenzenesulfonamide is CCCN(CC1CCOC1)S(=O)(=O)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-(oxolan-3-ylmethyl)-N-propylbenzenesulfonamide?
The InChIKey is CYJZCKRPMIFNRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO3S/c1-2-7-16(10-12-6-8-19-11-12)20(17,18)14-5-3-4-13(15)9-14/h3-5,9,12H,2,6-8,10-11H2,1H3.
What are the key properties of 3-chloro-N-(oxolan-3-ylmethyl)-N-propylbenzenesulfonamide?
3-chloro-N-(oxolan-3-ylmethyl)-N-propylbenzenesulfonamide has a molecular weight of 317.84 g/mol, XLogP of 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(oxolan-3-ylmethyl)-N-propylbenzenesulfonamide is sourced from PubChem (CID 91915436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).