3-fluoro-4-(oxolan-3-ylmethoxy)-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride

C16H24ClFN2O4S — CID 120709028

IUPAC3-fluoro-4-(oxolan-3-ylmethoxy)-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride
SMILESCl.O=S(=O)(NCC1CCCN1)c1ccc(OCC2CCOC2)c(F)c1
InChIInChI=1S/C16H23FN2O4S.ClH/c17-15-8-14(24(20,21)19-9-13-2-1-6-18-13)3-4-16(15)23-11-12-5-7-22-10-12;/h3-4,8,12-13,18-19H,1-2,5-7,9-11H2;1H
InChIKeyRGVTYWDCEIJNSA-UHFFFAOYSA-N
MW394.90 g/mol
LogP1.69
Rot. Bonds7

About 3-fluoro-4-(oxolan-3-ylmethoxy)-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride

3-fluoro-4-(oxolan-3-ylmethoxy)-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride (PubChem CID 120709028) has the molecular formula C16H24ClFN2O4S and a molecular weight of 394.90 g/mol. Its IUPAC name is 3-fluoro-4-(oxolan-3-ylmethoxy)-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name3-fluoro-4-(oxolan-3-ylmethoxy)-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride
PubChem CID120709028
Molecular FormulaC16H24ClFN2O4S
Molecular Weight394.90 g/mol
Exact Mass394.11
IUPAC Name3-fluoro-4-(oxolan-3-ylmethoxy)-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride
SMILESCl.O=S(=O)(NCC1CCCN1)c1ccc(OCC2CCOC2)c(F)c1
InChIInChI=1S/C16H23FN2O4S.ClH/c17-15-8-14(24(20,21)19-9-13-2-1-6-18-13)3-4-16(15)23-11-12-5-7-22-10-12;/h3-4,8,12-13,18-19H,1-2,5-7,9-11H2;1H
InChIKeyRGVTYWDCEIJNSA-UHFFFAOYSA-N
XLogP1.69
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.90
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(4-aminophenyl)ethyl]-3-fluoro-4-(oxolan-3-ylmethoxy)benzenesulfonamide
CID 120715810
4-(difluoromethoxy)-3-fluoro-N-[[(2S)-piperidin-2-yl]methyl]benzenesulfonamide
CID 124741535
3-fluoro-N-(pyrrolidin-2-ylmethyl)-4-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 120708923
4-bromo-3-fluoro-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 103697478
3-fluoro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride
CID 119974220
4-ethoxy-3-methyl-N-[[(3R)-oxolan-3-yl]methyl]benzenesulfonamide
CID 95126815
3,4-dimethoxy-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 47203510
2-methoxy-5-(pyrrolidin-2-ylmethylsulfamoyl)benzamide;hydrochloride
CID 119974021
3-methoxy-4-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride
CID 119974146
[3-fluoro-4-(oxolan-3-ylmethoxy)phenyl]methanol
CID 107690615
4-methoxy-3-(4-methyl-2,5-dioxoimidazolidin-4-yl)-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 119974457
3-methyl-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride
CID 119974293

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(oxolan-3-ylmethoxy)-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride?
The IUPAC name of 3-fluoro-4-(oxolan-3-ylmethoxy)-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride (CID 120709028) is 3-fluoro-4-(oxolan-3-ylmethoxy)-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride.
What is the SMILES notation for 3-fluoro-4-(oxolan-3-ylmethoxy)-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride?
The canonical SMILES for 3-fluoro-4-(oxolan-3-ylmethoxy)-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride is Cl.O=S(=O)(NCC1CCCN1)c1ccc(OCC2CCOC2)c(F)c1.
What is the InChIKey of 3-fluoro-4-(oxolan-3-ylmethoxy)-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride?
The InChIKey is RGVTYWDCEIJNSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O4S.ClH/c17-15-8-14(24(20,21)19-9-13-2-1-6-18-13)3-4-16(15)23-11-12-5-7-22-10-12;/h3-4,8,12-13,18-19H,1-2,5-7,9-11H2;1H.
What are the key properties of 3-fluoro-4-(oxolan-3-ylmethoxy)-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride?
3-fluoro-4-(oxolan-3-ylmethoxy)-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride has a molecular weight of 394.90 g/mol, XLogP of 1.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(oxolan-3-ylmethoxy)-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride is sourced from PubChem (CID 120709028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).