3-chloro-N-[4-(hydroxymethyl)oxan-4-yl]-2-methylbenzenesulfonamide

C13H18ClNO4S — CID 106299153

IUPAC3-chloro-N-[4-(hydroxymethyl)oxan-4-yl]-2-methylbenzenesulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)NC1(CO)CCOCC1
InChIInChI=1S/C13H18ClNO4S/c1-10-11(14)3-2-4-12(10)20(17,18)15-13(9-16)5-7-19-8-6-13/h2-4,15-16H,5-9H2,1H3
InChIKeyOHODIGDJVLPSDK-UHFFFAOYSA-N
MW319.81 g/mol
LogP1.47
Rot. Bonds4

About 3-chloro-N-[4-(hydroxymethyl)oxan-4-yl]-2-methylbenzenesulfonamide

3-chloro-N-[4-(hydroxymethyl)oxan-4-yl]-2-methylbenzenesulfonamide (PubChem CID 106299153) has the molecular formula C13H18ClNO4S and a molecular weight of 319.81 g/mol. Its IUPAC name is 3-chloro-N-[4-(hydroxymethyl)oxan-4-yl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[4-(hydroxymethyl)oxan-4-yl]-2-methylbenzenesulfonamide
PubChem CID106299153
Molecular FormulaC13H18ClNO4S
Molecular Weight319.81 g/mol
Exact Mass319.06
IUPAC Name3-chloro-N-[4-(hydroxymethyl)oxan-4-yl]-2-methylbenzenesulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)NC1(CO)CCOCC1
InChIInChI=1S/C13H18ClNO4S/c1-10-11(14)3-2-4-12(10)20(17,18)15-13(9-16)5-7-19-8-6-13/h2-4,15-16H,5-9H2,1H3
InChIKeyOHODIGDJVLPSDK-UHFFFAOYSA-N
XLogP1.47
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.81
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[(3-chloro-2-methylphenyl)sulfonylamino]oxan-3-yl]acetic acid
CID 138000553
3-chloro-N-[[(3S)-3-(2-hydroxyethyl)oxolan-3-yl]methyl]-2-methylbenzenesulfonamide
CID 97066205
N-[4-(hydroxymethyl)oxan-4-yl]-2,5-dimethylthiophene-3-sulfonamide
CID 106298861
N-[1-(hydroxymethyl)cyclopropyl]-2-methylbenzenesulfonamide
CID 115902909
4-amino-2,6-dichloro-N-[4-(hydroxymethyl)oxan-4-yl]benzenesulfonamide
CID 106296782
5-amino-2-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]-4-methylbenzenesulfonamide
CID 106296774
2,5-dibromo-N-[4-(hydroxymethyl)oxan-4-yl]benzenesulfonamide
CID 106299191
3-acetyl-N-[4-(hydroxymethyl)oxan-4-yl]benzenesulfonamide
CID 106298751
3-chloro-2-methyl-N-[(1-phenylcyclopropyl)methyl]benzenesulfonamide
CID 39628447
N-[4-(hydroxymethyl)oxan-4-yl]-2,4-dioxo-1H-pyrimidine-5-sulfonamide
CID 106298863
4-[(3-fluoro-2-methylphenyl)sulfonylamino]oxane-4-carboxylic acid
CID 167793627
4-acetyl-N-[4-(hydroxymethyl)oxan-4-yl]benzenesulfonamide
CID 106299081

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-(hydroxymethyl)oxan-4-yl]-2-methylbenzenesulfonamide?
The IUPAC name of 3-chloro-N-[4-(hydroxymethyl)oxan-4-yl]-2-methylbenzenesulfonamide (CID 106299153) is 3-chloro-N-[4-(hydroxymethyl)oxan-4-yl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[4-(hydroxymethyl)oxan-4-yl]-2-methylbenzenesulfonamide?
The canonical SMILES for 3-chloro-N-[4-(hydroxymethyl)oxan-4-yl]-2-methylbenzenesulfonamide is Cc1c(Cl)cccc1S(=O)(=O)NC1(CO)CCOCC1.
What is the InChIKey of 3-chloro-N-[4-(hydroxymethyl)oxan-4-yl]-2-methylbenzenesulfonamide?
The InChIKey is OHODIGDJVLPSDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO4S/c1-10-11(14)3-2-4-12(10)20(17,18)15-13(9-16)5-7-19-8-6-13/h2-4,15-16H,5-9H2,1H3.
What are the key properties of 3-chloro-N-[4-(hydroxymethyl)oxan-4-yl]-2-methylbenzenesulfonamide?
3-chloro-N-[4-(hydroxymethyl)oxan-4-yl]-2-methylbenzenesulfonamide has a molecular weight of 319.81 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-(hydroxymethyl)oxan-4-yl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 106299153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).