3-fluoro-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzenesulfonamide

C18H21FN2O2S — CID 18096859

IUPAC3-fluoro-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzenesulfonamide
SMILESO=S(=O)(NCc1ccc(CN2CCCC2)cc1)c1cccc(F)c1
InChIInChI=1S/C18H21FN2O2S/c19-17-4-3-5-18(12-17)24(22,23)20-13-15-6-8-16(9-7-15)14-21-10-1-2-11-21/h3-9,12,20H,1-2,10-11,13-14H2
InChIKeyQIKNIYHDPZMFFL-UHFFFAOYSA-N
MW348.44 g/mol
LogP2.90
Rot. Bonds6

About 3-fluoro-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzenesulfonamide

3-fluoro-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzenesulfonamide (PubChem CID 18096859) has the molecular formula C18H21FN2O2S and a molecular weight of 348.44 g/mol. Its IUPAC name is 3-fluoro-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzenesulfonamide
PubChem CID18096859
Molecular FormulaC18H21FN2O2S
Molecular Weight348.44 g/mol
Exact Mass348.13
IUPAC Name3-fluoro-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzenesulfonamide
SMILESO=S(=O)(NCc1ccc(CN2CCCC2)cc1)c1cccc(F)c1
InChIInChI=1S/C18H21FN2O2S/c19-17-4-3-5-18(12-17)24(22,23)20-13-15-6-8-16(9-7-15)14-21-10-1-2-11-21/h3-9,12,20H,1-2,10-11,13-14H2
InChIKeyQIKNIYHDPZMFFL-UHFFFAOYSA-N
XLogP2.90
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-4-(piperidin-1-ylmethyl)benzenesulfonamide
CID 71050440
N-[(1-benzylpiperidin-4-yl)methyl]-3-fluorobenzenesulfonamide
CID 16887794
3-fluoro-N-(2-piperidin-1-ylethyl)benzenesulfonamide
CID 47206339
4-chloro-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzenesulfonamide
CID 18096857
N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1H-indene-5-sulfonamide
CID 26531885
3-fluoro-N-[(3-fluorophenyl)methyl]benzenesulfonamide
CID 25046873
N-[(3,5-dichlorophenyl)methyl]-3-fluorobenzenesulfonamide
CID 3858076
3-fluoro-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]benzenesulfonamide
CID 47064934
N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 55414677
N-[4-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylsulfamoyl]phenyl]acetamide
CID 26531816
3-fluoro-N-[2-[(3-fluorophenyl)sulfonylamino]ethyl]benzenesulfonamide
CID 30170522
4-methylsulfanyl-3-(piperidine-1-carbonyl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzenesulfonamide
CID 46767874

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzenesulfonamide?
The IUPAC name of 3-fluoro-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzenesulfonamide (CID 18096859) is 3-fluoro-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzenesulfonamide?
The canonical SMILES for 3-fluoro-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzenesulfonamide is O=S(=O)(NCc1ccc(CN2CCCC2)cc1)c1cccc(F)c1.
What is the InChIKey of 3-fluoro-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzenesulfonamide?
The InChIKey is QIKNIYHDPZMFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O2S/c19-17-4-3-5-18(12-17)24(22,23)20-13-15-6-8-16(9-7-15)14-21-10-1-2-11-21/h3-9,12,20H,1-2,10-11,13-14H2.
What are the key properties of 3-fluoro-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzenesulfonamide?
3-fluoro-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzenesulfonamide has a molecular weight of 348.44 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 18096859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).