5-chloro-2-fluoro-3-(hydroxymethyl)-N-[(1-methylsulfanylcyclobutyl)methyl]benzenesulfonamide

C13H17ClFNO3S2 — CID 106000824

IUPAC5-chloro-2-fluoro-3-(hydroxymethyl)-N-[(1-methylsulfanylcyclobutyl)methyl]benzenesulfonamide
SMILESCSC1(CNS(=O)(=O)c2cc(Cl)cc(CO)c2F)CCC1
InChIInChI=1S/C13H17ClFNO3S2/c1-20-13(3-2-4-13)8-16-21(18,19)11-6-10(14)5-9(7-17)12(11)15/h5-6,16-17H,2-4,7-8H2,1H3
InChIKeyKBPBMFPZZUQXDV-UHFFFAOYSA-N
MW353.87 g/mol
LogP2.54
Rot. Bonds6

About 5-chloro-2-fluoro-3-(hydroxymethyl)-N-[(1-methylsulfanylcyclobutyl)methyl]benzenesulfonamide

5-chloro-2-fluoro-3-(hydroxymethyl)-N-[(1-methylsulfanylcyclobutyl)methyl]benzenesulfonamide (PubChem CID 106000824) has the molecular formula C13H17ClFNO3S2 and a molecular weight of 353.87 g/mol. Its IUPAC name is 5-chloro-2-fluoro-3-(hydroxymethyl)-N-[(1-methylsulfanylcyclobutyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-3-(hydroxymethyl)-N-[(1-methylsulfanylcyclobutyl)methyl]benzenesulfonamide
PubChem CID106000824
Molecular FormulaC13H17ClFNO3S2
Molecular Weight353.87 g/mol
Exact Mass353.03
IUPAC Name5-chloro-2-fluoro-3-(hydroxymethyl)-N-[(1-methylsulfanylcyclobutyl)methyl]benzenesulfonamide
SMILESCSC1(CNS(=O)(=O)c2cc(Cl)cc(CO)c2F)CCC1
InChIInChI=1S/C13H17ClFNO3S2/c1-20-13(3-2-4-13)8-16-21(18,19)11-6-10(14)5-9(7-17)12(11)15/h5-6,16-17H,2-4,7-8H2,1H3
InChIKeyKBPBMFPZZUQXDV-UHFFFAOYSA-N
XLogP2.54
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.87
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-3-(hydroxymethyl)-2-methyl-N-[(1-methylsulfanylcyclobutyl)methyl]benzenesulfonamide
CID 106000853
5-bromo-2-fluoro-3-(hydroxymethyl)-N-[(1-methylsulfanylcyclopropyl)methyl]benzenesulfonamide
CID 106002264
3-chloro-4-(hydroxymethyl)-N-[(1-methylsulfanylcyclopentyl)methyl]benzenesulfonamide
CID 106000766
5-chloro-2-methyl-3-(methylaminomethyl)-N-[(1-methylsulfanylcyclopropyl)methyl]benzenesulfonamide
CID 106093222
2,4-difluoro-3-(hydroxymethyl)-N-[(1-methylsulfanylcyclopropyl)methyl]benzenesulfonamide
CID 106002246
2,5-dichloro-3-(hydroxymethyl)-N-[(1-methoxycyclobutyl)methyl]benzenesulfonamide
CID 106001090
5-(hydroxymethyl)-2-methyl-N-[(1-methylsulfanylcyclobutyl)methyl]thiophene-3-sulfonamide
CID 106000848
5-chloro-2-fluoro-3-(hydroxymethyl)-N-(4,4,4-trifluorobutyl)benzenesulfonamide
CID 115522646
5-(hydroxymethyl)-N-[(1-methylsulfanylcyclobutyl)methyl]thiophene-3-sulfonamide
CID 106000847
5-(hydroxymethyl)-2-methyl-N-[(1-methylsulfanylcyclohexyl)methyl]thiophene-3-sulfonamide
CID 106001847
5-(aminomethyl)-2,4-dimethyl-N-[(1-methylsulfanylcyclobutyl)methyl]benzenesulfonamide
CID 106090652
5-(aminomethyl)-3-fluoro-2-methyl-N-[(1-methylsulfanylcyclobutyl)methyl]benzenesulfonamide
CID 106090613

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-3-(hydroxymethyl)-N-[(1-methylsulfanylcyclobutyl)methyl]benzenesulfonamide?
The IUPAC name of 5-chloro-2-fluoro-3-(hydroxymethyl)-N-[(1-methylsulfanylcyclobutyl)methyl]benzenesulfonamide (CID 106000824) is 5-chloro-2-fluoro-3-(hydroxymethyl)-N-[(1-methylsulfanylcyclobutyl)methyl]benzenesulfonamide.
What is the SMILES notation for 5-chloro-2-fluoro-3-(hydroxymethyl)-N-[(1-methylsulfanylcyclobutyl)methyl]benzenesulfonamide?
The canonical SMILES for 5-chloro-2-fluoro-3-(hydroxymethyl)-N-[(1-methylsulfanylcyclobutyl)methyl]benzenesulfonamide is CSC1(CNS(=O)(=O)c2cc(Cl)cc(CO)c2F)CCC1.
What is the InChIKey of 5-chloro-2-fluoro-3-(hydroxymethyl)-N-[(1-methylsulfanylcyclobutyl)methyl]benzenesulfonamide?
The InChIKey is KBPBMFPZZUQXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO3S2/c1-20-13(3-2-4-13)8-16-21(18,19)11-6-10(14)5-9(7-17)12(11)15/h5-6,16-17H,2-4,7-8H2,1H3.
What are the key properties of 5-chloro-2-fluoro-3-(hydroxymethyl)-N-[(1-methylsulfanylcyclobutyl)methyl]benzenesulfonamide?
5-chloro-2-fluoro-3-(hydroxymethyl)-N-[(1-methylsulfanylcyclobutyl)methyl]benzenesulfonamide has a molecular weight of 353.87 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-3-(hydroxymethyl)-N-[(1-methylsulfanylcyclobutyl)methyl]benzenesulfonamide is sourced from PubChem (CID 106000824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).