5-chloro-3-(hydroxymethyl)-N,2-dimethyl-N-pentan-3-ylbenzenesulfonamide

C14H22ClNO3S — CID 82891311

IUPAC5-chloro-3-(hydroxymethyl)-N,2-dimethyl-N-pentan-3-ylbenzenesulfonamide
SMILESCCC(CC)N(C)S(=O)(=O)c1cc(Cl)cc(CO)c1C
InChIInChI=1S/C14H22ClNO3S/c1-5-13(6-2)16(4)20(18,19)14-8-12(15)7-11(9-17)10(14)3/h7-8,13,17H,5-6,9H2,1-4H3
InChIKeyOLOZKWIREWMJEF-UHFFFAOYSA-N
MW319.85 g/mol
LogP2.95
Rot. Bonds6

About 5-chloro-3-(hydroxymethyl)-N,2-dimethyl-N-pentan-3-ylbenzenesulfonamide

5-chloro-3-(hydroxymethyl)-N,2-dimethyl-N-pentan-3-ylbenzenesulfonamide (PubChem CID 82891311) has the molecular formula C14H22ClNO3S and a molecular weight of 319.85 g/mol. Its IUPAC name is 5-chloro-3-(hydroxymethyl)-N,2-dimethyl-N-pentan-3-ylbenzenesulfonamide.

Molecular Properties

Compound Name5-chloro-3-(hydroxymethyl)-N,2-dimethyl-N-pentan-3-ylbenzenesulfonamide
PubChem CID82891311
Molecular FormulaC14H22ClNO3S
Molecular Weight319.85 g/mol
Exact Mass319.10
IUPAC Name5-chloro-3-(hydroxymethyl)-N,2-dimethyl-N-pentan-3-ylbenzenesulfonamide
SMILESCCC(CC)N(C)S(=O)(=O)c1cc(Cl)cc(CO)c1C
InChIInChI=1S/C14H22ClNO3S/c1-5-13(6-2)16(4)20(18,19)14-8-12(15)7-11(9-17)10(14)3/h7-8,13,17H,5-6,9H2,1-4H3
InChIKeyOLOZKWIREWMJEF-UHFFFAOYSA-N
XLogP2.95
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.85
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(hydroxymethyl)-N,2-dimethyl-N-pentan-3-ylbenzenesulfonamide?
The IUPAC name of 5-chloro-3-(hydroxymethyl)-N,2-dimethyl-N-pentan-3-ylbenzenesulfonamide (CID 82891311) is 5-chloro-3-(hydroxymethyl)-N,2-dimethyl-N-pentan-3-ylbenzenesulfonamide.
What is the SMILES notation for 5-chloro-3-(hydroxymethyl)-N,2-dimethyl-N-pentan-3-ylbenzenesulfonamide?
The canonical SMILES for 5-chloro-3-(hydroxymethyl)-N,2-dimethyl-N-pentan-3-ylbenzenesulfonamide is CCC(CC)N(C)S(=O)(=O)c1cc(Cl)cc(CO)c1C.
What is the InChIKey of 5-chloro-3-(hydroxymethyl)-N,2-dimethyl-N-pentan-3-ylbenzenesulfonamide?
The InChIKey is OLOZKWIREWMJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNO3S/c1-5-13(6-2)16(4)20(18,19)14-8-12(15)7-11(9-17)10(14)3/h7-8,13,17H,5-6,9H2,1-4H3.
What are the key properties of 5-chloro-3-(hydroxymethyl)-N,2-dimethyl-N-pentan-3-ylbenzenesulfonamide?
5-chloro-3-(hydroxymethyl)-N,2-dimethyl-N-pentan-3-ylbenzenesulfonamide has a molecular weight of 319.85 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(hydroxymethyl)-N,2-dimethyl-N-pentan-3-ylbenzenesulfonamide is sourced from PubChem (CID 82891311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).