3-(aminomethyl)-4-fluoro-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide

C14H22FN3O2S — CID 63288906

IUPAC3-(aminomethyl)-4-fluoro-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
SMILESCN(CCN1CCCC1)S(=O)(=O)c1ccc(F)c(CN)c1
InChIInChI=1S/C14H22FN3O2S/c1-17(8-9-18-6-2-3-7-18)21(19,20)13-4-5-14(15)12(10-13)11-16/h4-5,10H,2-3,6-9,11,16H2,1H3
InChIKeyKNBORJHWLUEKKX-UHFFFAOYSA-N
MW315.41 g/mol
LogP1.00
Rot. Bonds6

About 3-(aminomethyl)-4-fluoro-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide

3-(aminomethyl)-4-fluoro-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide (PubChem CID 63288906) has the molecular formula C14H22FN3O2S and a molecular weight of 315.41 g/mol. Its IUPAC name is 3-(aminomethyl)-4-fluoro-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-4-fluoro-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
PubChem CID63288906
Molecular FormulaC14H22FN3O2S
Molecular Weight315.41 g/mol
Exact Mass315.14
IUPAC Name3-(aminomethyl)-4-fluoro-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
SMILESCN(CCN1CCCC1)S(=O)(=O)c1ccc(F)c(CN)c1
InChIInChI=1S/C14H22FN3O2S/c1-17(8-9-18-6-2-3-7-18)21(19,20)13-4-5-14(15)12(10-13)11-16/h4-5,10H,2-3,6-9,11,16H2,1H3
InChIKeyKNBORJHWLUEKKX-UHFFFAOYSA-N
XLogP1.00
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-4-fluoro-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 63207084
4-(aminomethyl)-N,3-dimethyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 106919384
3-(aminomethyl)-4-fluoro-N-methyl-N-propylbenzenesulfonamide
CID 63287989
4-(2-aminoethyl)-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 63208977
3-(aminomethyl)-4-fluoro-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 112667293
4-(aminomethyl)-2-fluoro-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 79179859
2-fluoro-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 63207567
5-amino-2,4-difluoro-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 63206562
2-amino-6-fluoro-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 63206519
6-amino-N-methyl-N-(2-pyrrolidin-1-ylethyl)pyridine-3-sulfonamide
CID 63209121
4-cyano-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 63211293
4-ethoxy-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 110753644

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-fluoro-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-4-fluoro-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide (CID 63288906) is 3-(aminomethyl)-4-fluoro-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-4-fluoro-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-4-fluoro-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide is CN(CCN1CCCC1)S(=O)(=O)c1ccc(F)c(CN)c1.
What is the InChIKey of 3-(aminomethyl)-4-fluoro-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
The InChIKey is KNBORJHWLUEKKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FN3O2S/c1-17(8-9-18-6-2-3-7-18)21(19,20)13-4-5-14(15)12(10-13)11-16/h4-5,10H,2-3,6-9,11,16H2,1H3.
What are the key properties of 3-(aminomethyl)-4-fluoro-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
3-(aminomethyl)-4-fluoro-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide has a molecular weight of 315.41 g/mol, XLogP of 1.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4-fluoro-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide is sourced from PubChem (CID 63288906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).