4-chloro-3-fluoro-5-(hydroxymethyl)-N-[2-(oxolan-3-yl)ethyl]benzenesulfonamide

C13H17ClFNO4S — CID 106002093

IUPAC4-chloro-3-fluoro-5-(hydroxymethyl)-N-[2-(oxolan-3-yl)ethyl]benzenesulfonamide
SMILESO=S(=O)(NCCC1CCOC1)c1cc(F)c(Cl)c(CO)c1
InChIInChI=1S/C13H17ClFNO4S/c14-13-10(7-17)5-11(6-12(13)15)21(18,19)16-3-1-9-2-4-20-8-9/h5-6,9,16-17H,1-4,7-8H2
InChIKeyGWWPMTMQVGVJHE-UHFFFAOYSA-N
MW337.80 g/mol
LogP1.68
Rot. Bonds6

About 4-chloro-3-fluoro-5-(hydroxymethyl)-N-[2-(oxolan-3-yl)ethyl]benzenesulfonamide

4-chloro-3-fluoro-5-(hydroxymethyl)-N-[2-(oxolan-3-yl)ethyl]benzenesulfonamide (PubChem CID 106002093) has the molecular formula C13H17ClFNO4S and a molecular weight of 337.80 g/mol. Its IUPAC name is 4-chloro-3-fluoro-5-(hydroxymethyl)-N-[2-(oxolan-3-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-3-fluoro-5-(hydroxymethyl)-N-[2-(oxolan-3-yl)ethyl]benzenesulfonamide
PubChem CID106002093
Molecular FormulaC13H17ClFNO4S
Molecular Weight337.80 g/mol
Exact Mass337.06
IUPAC Name4-chloro-3-fluoro-5-(hydroxymethyl)-N-[2-(oxolan-3-yl)ethyl]benzenesulfonamide
SMILESO=S(=O)(NCCC1CCOC1)c1cc(F)c(Cl)c(CO)c1
InChIInChI=1S/C13H17ClFNO4S/c14-13-10(7-17)5-11(6-12(13)15)21(18,19)16-3-1-9-2-4-20-8-9/h5-6,9,16-17H,1-4,7-8H2
InChIKeyGWWPMTMQVGVJHE-UHFFFAOYSA-N
XLogP1.68
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.80
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-3-(hydroxymethyl)-N-[2-(oxolan-3-yl)ethyl]benzenesulfonamide
CID 106002146
4-chloro-3-fluoro-5-(methylaminomethyl)-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 81450303
5-(hydroxymethyl)-N-[2-(oxolan-3-yl)ethyl]-1H-pyrrole-3-sulfonamide
CID 106002154
4-chloro-3-fluoro-5-(hydroxymethyl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 81457911
4-chloro-N-(dicyclopropylmethyl)-3-fluoro-5-(hydroxymethyl)benzenesulfonamide
CID 81451546
4-chloro-3-fluoro-5-(hydroxymethyl)-N-methylbenzenesulfonamide
CID 81462040
2-fluoro-5-(methylaminomethyl)-N-[2-(oxolan-3-yl)ethyl]benzenesulfonamide
CID 106092820
2-bromo-4-(hydroxymethyl)-N-[2-(oxolan-3-yl)ethyl]benzenesulfonamide
CID 106002108
3-(aminomethyl)-4-chloro-N-(cyclopropylmethyl)-5-fluorobenzenesulfonamide
CID 81457460
5-(hydroxymethyl)-2-methoxy-N-[2-(oxolan-3-yl)ethyl]benzenesulfonamide
CID 106002086
3-(aminomethyl)-4-chloro-5-fluoro-N-(2-fluoroethyl)benzenesulfonamide
CID 114267220
4-chloro-3-(ethylaminomethyl)-5-fluoro-N-propylbenzenesulfonamide
CID 81457570

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-fluoro-5-(hydroxymethyl)-N-[2-(oxolan-3-yl)ethyl]benzenesulfonamide?
The IUPAC name of 4-chloro-3-fluoro-5-(hydroxymethyl)-N-[2-(oxolan-3-yl)ethyl]benzenesulfonamide (CID 106002093) is 4-chloro-3-fluoro-5-(hydroxymethyl)-N-[2-(oxolan-3-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-3-fluoro-5-(hydroxymethyl)-N-[2-(oxolan-3-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-3-fluoro-5-(hydroxymethyl)-N-[2-(oxolan-3-yl)ethyl]benzenesulfonamide is O=S(=O)(NCCC1CCOC1)c1cc(F)c(Cl)c(CO)c1.
What is the InChIKey of 4-chloro-3-fluoro-5-(hydroxymethyl)-N-[2-(oxolan-3-yl)ethyl]benzenesulfonamide?
The InChIKey is GWWPMTMQVGVJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO4S/c14-13-10(7-17)5-11(6-12(13)15)21(18,19)16-3-1-9-2-4-20-8-9/h5-6,9,16-17H,1-4,7-8H2.
What are the key properties of 4-chloro-3-fluoro-5-(hydroxymethyl)-N-[2-(oxolan-3-yl)ethyl]benzenesulfonamide?
4-chloro-3-fluoro-5-(hydroxymethyl)-N-[2-(oxolan-3-yl)ethyl]benzenesulfonamide has a molecular weight of 337.80 g/mol, XLogP of 1.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-fluoro-5-(hydroxymethyl)-N-[2-(oxolan-3-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 106002093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).