5-chloro-3-(hydroxymethyl)-2-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide

C13H18ClNO4S — CID 82891386

IUPAC5-chloro-3-(hydroxymethyl)-2-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
SMILESCc1c(CO)cc(Cl)cc1S(=O)(=O)NCC1CCCO1
InChIInChI=1S/C13H18ClNO4S/c1-9-10(8-16)5-11(14)6-13(9)20(17,18)15-7-12-3-2-4-19-12/h5-6,12,15-16H,2-4,7-8H2,1H3
InChIKeyUUSOYPHUGHAOAY-UHFFFAOYSA-N
MW319.81 g/mol
LogP1.60
Rot. Bonds5

About 5-chloro-3-(hydroxymethyl)-2-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide

5-chloro-3-(hydroxymethyl)-2-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide (PubChem CID 82891386) has the molecular formula C13H18ClNO4S and a molecular weight of 319.81 g/mol. Its IUPAC name is 5-chloro-3-(hydroxymethyl)-2-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-3-(hydroxymethyl)-2-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
PubChem CID82891386
Molecular FormulaC13H18ClNO4S
Molecular Weight319.81 g/mol
Exact Mass319.06
IUPAC Name5-chloro-3-(hydroxymethyl)-2-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
SMILESCc1c(CO)cc(Cl)cc1S(=O)(=O)NCC1CCCO1
InChIInChI=1S/C13H18ClNO4S/c1-9-10(8-16)5-11(14)6-13(9)20(17,18)15-7-12-3-2-4-19-12/h5-6,12,15-16H,2-4,7-8H2,1H3
InChIKeyUUSOYPHUGHAOAY-UHFFFAOYSA-N
XLogP1.60
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.81
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-2-fluoro-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 110759337
2,3,4,5-tetramethyl-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 51681797
5-chloro-N-cyclopentyl-3-(hydroxymethyl)-2-methylbenzenesulfonamide
CID 82891157
2,4,5-trichloro-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 2897340
4-methoxy-2,3,5-trimethyl-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 1085540
2,3,4,5,6-pentamethyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 19682485
4-chloro-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 767831
4-chloro-2,5-dimethoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 2968373
5-chloro-3-(hydroxymethyl)-2-methyl-N-[(1-methylsulfanylcyclobutyl)methyl]benzenesulfonamide
CID 106000853
methyl 3-chloro-4-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoate
CID 94812444
methyl 3-chloro-4-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoate
CID 94812443
5-chloro-N-[(5-chlorothiophen-2-yl)methyl]-3-(hydroxymethyl)-2-methylbenzenesulfonamide
CID 82878613

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(hydroxymethyl)-2-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 5-chloro-3-(hydroxymethyl)-2-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide (CID 82891386) is 5-chloro-3-(hydroxymethyl)-2-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 5-chloro-3-(hydroxymethyl)-2-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 5-chloro-3-(hydroxymethyl)-2-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide is Cc1c(CO)cc(Cl)cc1S(=O)(=O)NCC1CCCO1.
What is the InChIKey of 5-chloro-3-(hydroxymethyl)-2-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The InChIKey is UUSOYPHUGHAOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO4S/c1-9-10(8-16)5-11(14)6-13(9)20(17,18)15-7-12-3-2-4-19-12/h5-6,12,15-16H,2-4,7-8H2,1H3.
What are the key properties of 5-chloro-3-(hydroxymethyl)-2-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide?
5-chloro-3-(hydroxymethyl)-2-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide has a molecular weight of 319.81 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(hydroxymethyl)-2-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 82891386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).