4-chloro-2-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzenesulfonamide

C13H17ClFNO4S — CID 114951831

IUPAC4-chloro-2-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzenesulfonamide
SMILESCN(CC1(O)CCOCC1)S(=O)(=O)c1ccc(Cl)cc1F
InChIInChI=1S/C13H17ClFNO4S/c1-16(9-13(17)4-6-20-7-5-13)21(18,19)12-3-2-10(14)8-11(12)15/h2-3,8,17H,4-7,9H2,1H3
InChIKeyGTNLKYGNPBRIDO-UHFFFAOYSA-N
MW337.80 g/mol
LogP1.64
Rot. Bonds4

About 4-chloro-2-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzenesulfonamide

4-chloro-2-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzenesulfonamide (PubChem CID 114951831) has the molecular formula C13H17ClFNO4S and a molecular weight of 337.80 g/mol. Its IUPAC name is 4-chloro-2-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-2-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzenesulfonamide
PubChem CID114951831
Molecular FormulaC13H17ClFNO4S
Molecular Weight337.80 g/mol
Exact Mass337.06
IUPAC Name4-chloro-2-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzenesulfonamide
SMILESCN(CC1(O)CCOCC1)S(=O)(=O)c1ccc(Cl)cc1F
InChIInChI=1S/C13H17ClFNO4S/c1-16(9-13(17)4-6-20-7-5-13)21(18,19)12-3-2-10(14)8-11(12)15/h2-3,8,17H,4-7,9H2,1H3
InChIKeyGTNLKYGNPBRIDO-UHFFFAOYSA-N
XLogP1.64
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.80
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-N,2-dimethylbenzenesulfonamide
CID 114951847
3-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-N,4-dimethylbenzenesulfonamide
CID 114951868
2-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-N,4-dimethylbenzenesulfonamide
CID 114951833
4-bromo-2-fluoro-N-[(1-hydroxycyclopentyl)methyl]-N-methylbenzenesulfonamide
CID 114386523
4-amino-2-fluoro-N-[(1-hydroxycyclopentyl)methyl]-N-methylbenzenesulfonamide
CID 114947090
2-amino-5-chloro-N-[(1-hydroxycyclopentyl)methyl]-N-methylbenzenesulfonamide
CID 114947133
N-[(4-hydroxyoxan-4-yl)methyl]-N-methyl-2-(methylamino)benzenesulfonamide
CID 114953048
4-chloro-2-fluoro-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide
CID 79387779
5-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylpyridine-3-sulfonamide
CID 114951778
N-(2-aminoethyl)-4-chloro-2-fluoro-N-methylbenzenesulfonamide
CID 62686438
N-[(4-hydroxyoxan-4-yl)methyl]-N,4,5-trimethylthiophene-2-sulfonamide
CID 139012579
3-chloro-4-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzamide
CID 114951301

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzenesulfonamide?
The IUPAC name of 4-chloro-2-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzenesulfonamide (CID 114951831) is 4-chloro-2-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-chloro-2-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-chloro-2-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzenesulfonamide is CN(CC1(O)CCOCC1)S(=O)(=O)c1ccc(Cl)cc1F.
What is the InChIKey of 4-chloro-2-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzenesulfonamide?
The InChIKey is GTNLKYGNPBRIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO4S/c1-16(9-13(17)4-6-20-7-5-13)21(18,19)12-3-2-10(14)8-11(12)15/h2-3,8,17H,4-7,9H2,1H3.
What are the key properties of 4-chloro-2-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzenesulfonamide?
4-chloro-2-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzenesulfonamide has a molecular weight of 337.80 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 114951831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).