3-fluoro-4-[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]benzenesulfonamide

C13H20FN3O3S — CID 106621377

IUPAC3-fluoro-4-[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N(CCO)CC2CCCN2)c(F)c1
InChIInChI=1S/C13H20FN3O3S/c14-12-8-11(21(15,19)20)3-4-13(12)17(6-7-18)9-10-2-1-5-16-10/h3-4,8,10,16,18H,1-2,5-7,9H2,(H2,15,19,20)
InChIKeyXPQGMTCEUKFYPM-UHFFFAOYSA-N
MW317.39 g/mol
LogP0.02
Rot. Bonds6

About 3-fluoro-4-[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]benzenesulfonamide

3-fluoro-4-[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]benzenesulfonamide (PubChem CID 106621377) has the molecular formula C13H20FN3O3S and a molecular weight of 317.39 g/mol. Its IUPAC name is 3-fluoro-4-[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-4-[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]benzenesulfonamide
PubChem CID106621377
Molecular FormulaC13H20FN3O3S
Molecular Weight317.39 g/mol
Exact Mass317.12
IUPAC Name3-fluoro-4-[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N(CCO)CC2CCCN2)c(F)c1
InChIInChI=1S/C13H20FN3O3S/c14-12-8-11(21(15,19)20)3-4-13(12)17(6-7-18)9-10-2-1-5-16-10/h3-4,8,10,16,18H,1-2,5-7,9H2,(H2,15,19,20)
InChIKeyXPQGMTCEUKFYPM-UHFFFAOYSA-N
XLogP0.02
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-fluoro-4-[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]benzamide
CID 106621481
3-fluoro-4-[methyl(piperidin-2-ylmethyl)amino]benzenesulfonamide
CID 106642160
2-[4-chloro-2-nitro-N-(pyrrolidin-2-ylmethyl)anilino]ethanol
CID 106621289
4-[ethyl(piperidin-3-ylmethyl)amino]-3-fluorobenzenesulfonamide
CID 106643519
2-[(3,5-difluoro-2-pyridinyl)-(pyrrolidin-2-ylmethyl)amino]ethanol
CID 106621171
2-[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]benzamide
CID 106621325
4-[ethyl(pyrrolidin-2-ylmethyl)amino]-3-fluorobenzamide
CID 106619510
2,4-difluoro-N-(2-hydroxyethyl)-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 106610277
2-fluoro-N-(2-hydroxyethyl)-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 106610377
3,4-difluoro-N-propyl-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 106608455
4-bromo-N-cyclopropyl-3-fluoro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 107650210
3-fluoro-4-[piperidin-2-ylmethyl(propyl)amino]benzonitrile
CID 106642506

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]benzenesulfonamide?
The IUPAC name of 3-fluoro-4-[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]benzenesulfonamide (CID 106621377) is 3-fluoro-4-[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]benzenesulfonamide.
What is the SMILES notation for 3-fluoro-4-[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]benzenesulfonamide?
The canonical SMILES for 3-fluoro-4-[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]benzenesulfonamide is NS(=O)(=O)c1ccc(N(CCO)CC2CCCN2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]benzenesulfonamide?
The InChIKey is XPQGMTCEUKFYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3O3S/c14-12-8-11(21(15,19)20)3-4-13(12)17(6-7-18)9-10-2-1-5-16-10/h3-4,8,10,16,18H,1-2,5-7,9H2,(H2,15,19,20).
What are the key properties of 3-fluoro-4-[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]benzenesulfonamide?
3-fluoro-4-[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]benzenesulfonamide has a molecular weight of 317.39 g/mol, XLogP of 0.02, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]benzenesulfonamide is sourced from PubChem (CID 106621377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).