3-chloro-4-methyl-N-(oxolan-3-ylmethyl)-N-propylbenzenesulfonamide

C15H22ClNO3S — CID 91915404

IUPAC3-chloro-4-methyl-N-(oxolan-3-ylmethyl)-N-propylbenzenesulfonamide
SMILESCCCN(CC1CCOC1)S(=O)(=O)c1ccc(C)c(Cl)c1
InChIInChI=1S/C15H22ClNO3S/c1-3-7-17(10-13-6-8-20-11-13)21(18,19)14-5-4-12(2)15(16)9-14/h4-5,9,13H,3,6-8,10-11H2,1-2H3
InChIKeyXZWVTBLSYSHXPK-UHFFFAOYSA-N
MW331.87 g/mol
LogP3.09
Rot. Bonds6

About 3-chloro-4-methyl-N-(oxolan-3-ylmethyl)-N-propylbenzenesulfonamide

3-chloro-4-methyl-N-(oxolan-3-ylmethyl)-N-propylbenzenesulfonamide (PubChem CID 91915404) has the molecular formula C15H22ClNO3S and a molecular weight of 331.87 g/mol. Its IUPAC name is 3-chloro-4-methyl-N-(oxolan-3-ylmethyl)-N-propylbenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-methyl-N-(oxolan-3-ylmethyl)-N-propylbenzenesulfonamide
PubChem CID91915404
Molecular FormulaC15H22ClNO3S
Molecular Weight331.87 g/mol
Exact Mass331.10
IUPAC Name3-chloro-4-methyl-N-(oxolan-3-ylmethyl)-N-propylbenzenesulfonamide
SMILESCCCN(CC1CCOC1)S(=O)(=O)c1ccc(C)c(Cl)c1
InChIInChI=1S/C15H22ClNO3S/c1-3-7-17(10-13-6-8-20-11-13)21(18,19)14-5-4-12(2)15(16)9-14/h4-5,9,13H,3,6-8,10-11H2,1-2H3
InChIKeyXZWVTBLSYSHXPK-UHFFFAOYSA-N
XLogP3.09
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.87
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methyl-N-(oxolan-3-ylmethyl)-N-propylbenzenesulfonamide?
The IUPAC name of 3-chloro-4-methyl-N-(oxolan-3-ylmethyl)-N-propylbenzenesulfonamide (CID 91915404) is 3-chloro-4-methyl-N-(oxolan-3-ylmethyl)-N-propylbenzenesulfonamide.
What is the SMILES notation for 3-chloro-4-methyl-N-(oxolan-3-ylmethyl)-N-propylbenzenesulfonamide?
The canonical SMILES for 3-chloro-4-methyl-N-(oxolan-3-ylmethyl)-N-propylbenzenesulfonamide is CCCN(CC1CCOC1)S(=O)(=O)c1ccc(C)c(Cl)c1.
What is the InChIKey of 3-chloro-4-methyl-N-(oxolan-3-ylmethyl)-N-propylbenzenesulfonamide?
The InChIKey is XZWVTBLSYSHXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO3S/c1-3-7-17(10-13-6-8-20-11-13)21(18,19)14-5-4-12(2)15(16)9-14/h4-5,9,13H,3,6-8,10-11H2,1-2H3.
What are the key properties of 3-chloro-4-methyl-N-(oxolan-3-ylmethyl)-N-propylbenzenesulfonamide?
3-chloro-4-methyl-N-(oxolan-3-ylmethyl)-N-propylbenzenesulfonamide has a molecular weight of 331.87 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methyl-N-(oxolan-3-ylmethyl)-N-propylbenzenesulfonamide is sourced from PubChem (CID 91915404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).