4-chloro-3-fluoro-5-(methylaminomethyl)-N-(oxolan-3-ylmethyl)benzenesulfonamide

C13H18ClFN2O3S — CID 81450303

IUPAC4-chloro-3-fluoro-5-(methylaminomethyl)-N-(oxolan-3-ylmethyl)benzenesulfonamide
SMILESCNCc1cc(S(=O)(=O)NCC2CCOC2)cc(F)c1Cl
InChIInChI=1S/C13H18ClFN2O3S/c1-16-7-10-4-11(5-12(15)13(10)14)21(18,19)17-6-9-2-3-20-8-9/h4-5,9,16-17H,2-3,6-8H2,1H3
InChIKeyNYXFHGUOSGIOKW-UHFFFAOYSA-N
MW336.82 g/mol
LogP1.51
Rot. Bonds6

About 4-chloro-3-fluoro-5-(methylaminomethyl)-N-(oxolan-3-ylmethyl)benzenesulfonamide

4-chloro-3-fluoro-5-(methylaminomethyl)-N-(oxolan-3-ylmethyl)benzenesulfonamide (PubChem CID 81450303) has the molecular formula C13H18ClFN2O3S and a molecular weight of 336.82 g/mol. Its IUPAC name is 4-chloro-3-fluoro-5-(methylaminomethyl)-N-(oxolan-3-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-3-fluoro-5-(methylaminomethyl)-N-(oxolan-3-ylmethyl)benzenesulfonamide
PubChem CID81450303
Molecular FormulaC13H18ClFN2O3S
Molecular Weight336.82 g/mol
Exact Mass336.07
IUPAC Name4-chloro-3-fluoro-5-(methylaminomethyl)-N-(oxolan-3-ylmethyl)benzenesulfonamide
SMILESCNCc1cc(S(=O)(=O)NCC2CCOC2)cc(F)c1Cl
InChIInChI=1S/C13H18ClFN2O3S/c1-16-7-10-4-11(5-12(15)13(10)14)21(18,19)17-6-9-2-3-20-8-9/h4-5,9,16-17H,2-3,6-8H2,1H3
InChIKeyNYXFHGUOSGIOKW-UHFFFAOYSA-N
XLogP1.51
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.82
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-3-(methylaminomethyl)-N-(oxan-4-ylmethyl)benzenesulfonamide
CID 106063003
4-chloro-3-fluoro-5-(hydroxymethyl)-N-[2-(oxolan-3-yl)ethyl]benzenesulfonamide
CID 106002093
3-(aminomethyl)-4-chloro-N-(cyclopropylmethyl)-5-fluorobenzenesulfonamide
CID 81457460
4-chloro-N-(2,2-difluoroethyl)-3-fluoro-5-(methylaminomethyl)benzenesulfonamide
CID 115409189
4-bromo-3-fluoro-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 103697478
4-chloro-N-(2,2-dimethylbutyl)-3-fluoro-5-(methylaminomethyl)benzenesulfonamide
CID 103466084
4-chloro-3-fluoro-5-(methylaminomethyl)-N-(thiophen-3-ylmethyl)benzenesulfonamide
CID 81450686
4-fluoro-3-(methylaminomethyl)-N-[(3-methylcyclopentyl)methyl]benzenesulfonamide
CID 106089946
3-amino-5-methyl-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 61116503
N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 47203502
5-amino-2-fluoro-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 61116313
4-chloro-3-[(cyclopropylamino)methyl]-5-fluoro-N-(2-methylpropyl)benzenesulfonamide
CID 81451983

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-fluoro-5-(methylaminomethyl)-N-(oxolan-3-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-3-fluoro-5-(methylaminomethyl)-N-(oxolan-3-ylmethyl)benzenesulfonamide (CID 81450303) is 4-chloro-3-fluoro-5-(methylaminomethyl)-N-(oxolan-3-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-3-fluoro-5-(methylaminomethyl)-N-(oxolan-3-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-3-fluoro-5-(methylaminomethyl)-N-(oxolan-3-ylmethyl)benzenesulfonamide is CNCc1cc(S(=O)(=O)NCC2CCOC2)cc(F)c1Cl.
What is the InChIKey of 4-chloro-3-fluoro-5-(methylaminomethyl)-N-(oxolan-3-ylmethyl)benzenesulfonamide?
The InChIKey is NYXFHGUOSGIOKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFN2O3S/c1-16-7-10-4-11(5-12(15)13(10)14)21(18,19)17-6-9-2-3-20-8-9/h4-5,9,16-17H,2-3,6-8H2,1H3.
What are the key properties of 4-chloro-3-fluoro-5-(methylaminomethyl)-N-(oxolan-3-ylmethyl)benzenesulfonamide?
4-chloro-3-fluoro-5-(methylaminomethyl)-N-(oxolan-3-ylmethyl)benzenesulfonamide has a molecular weight of 336.82 g/mol, XLogP of 1.51, 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-(methylaminomethyl)-N-(oxolan-3-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 81450303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).