N-[(3S)-1-(2-fluorophenyl)piperidin-3-yl]-2,3-dihydro-1,4-benzodioxine-5-sulfonamide

C19H21FN2O4S — CID 129382015

IUPACN-[(3S)-1-(2-fluorophenyl)piperidin-3-yl]-2,3-dihydro-1,4-benzodioxine-5-sulfonamide
SMILESO=S(=O)(N[C@H]1CCCN(c2ccccc2F)C1)c1cccc2c1OCCO2
InChIInChI=1S/C19H21FN2O4S/c20-15-6-1-2-7-16(15)22-10-4-5-14(13-22)21-27(23,24)18-9-3-8-17-19(18)26-12-11-25-17/h1-3,6-9,14,21H,4-5,10-13H2/t14-/m0/s1
InChIKeyQJAVXASZCDRNLL-AWEZNQCLSA-N
MW392.45 g/mol
LogP2.54
Rot. Bonds4

About N-[(3S)-1-(2-fluorophenyl)piperidin-3-yl]-2,3-dihydro-1,4-benzodioxine-5-sulfonamide

N-[(3S)-1-(2-fluorophenyl)piperidin-3-yl]-2,3-dihydro-1,4-benzodioxine-5-sulfonamide (PubChem CID 129382015) has the molecular formula C19H21FN2O4S and a molecular weight of 392.45 g/mol. Its IUPAC name is N-[(3S)-1-(2-fluorophenyl)piperidin-3-yl]-2,3-dihydro-1,4-benzodioxine-5-sulfonamide.

Molecular Properties

Compound NameN-[(3S)-1-(2-fluorophenyl)piperidin-3-yl]-2,3-dihydro-1,4-benzodioxine-5-sulfonamide
PubChem CID129382015
Molecular FormulaC19H21FN2O4S
Molecular Weight392.45 g/mol
Exact Mass392.12
IUPAC NameN-[(3S)-1-(2-fluorophenyl)piperidin-3-yl]-2,3-dihydro-1,4-benzodioxine-5-sulfonamide
SMILESO=S(=O)(N[C@H]1CCCN(c2ccccc2F)C1)c1cccc2c1OCCO2
InChIInChI=1S/C19H21FN2O4S/c20-15-6-1-2-7-16(15)22-10-4-5-14(13-22)21-27(23,24)18-9-3-8-17-19(18)26-12-11-25-17/h1-3,6-9,14,21H,4-5,10-13H2/t14-/m0/s1
InChIKeyQJAVXASZCDRNLL-AWEZNQCLSA-N
XLogP2.54
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,5-difluoro-N-[1-(2-methoxyphenyl)piperidin-3-yl]benzenesulfonamide
CID 86966755
5-fluoro-N-[1-(2-methoxyphenyl)piperidin-3-yl]-2-methylbenzenesulfonamide
CID 86966758
N-[1-(2-fluorophenyl)piperidin-3-yl]pyrimidin-2-amine
CID 133411829
2-bromo-4-fluoro-N-[1-(2-methoxyphenyl)piperidin-3-yl]benzenesulfonamide
CID 86966763
2,3-difluoro-N-(1-pyridin-2-ylpyrrolidin-3-yl)benzenesulfonamide
CID 126768770
N-[(3S,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2,3-dihydro-1,4-benzodioxine-5-sulfonamide
CID 154821710
N-[1-(2-methoxyphenyl)piperidin-3-yl]-2-methyl-3-nitrobenzenesulfonamide
CID 86966747
N-[1-(2,6-difluorophenyl)sulfonylpyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 25243785
(2R)-N-[(3R)-1-(2-fluorophenyl)piperidin-3-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 97249227
N-[1-(7-bromo-2,3-dihydro-1,4-benzodioxine-5-carbonyl)piperidin-3-yl]-3-fluorobenzenesulfonamide
CID 167792897
2-[acetyl(methyl)amino]-N-[1-(2-fluorophenyl)piperidin-3-yl]acetamide
CID 136518581
N-[(3R)-1-(2-fluoro-5-methylphenyl)piperidin-3-yl]methanesulfonamide
CID 95629495

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-(2-fluorophenyl)piperidin-3-yl]-2,3-dihydro-1,4-benzodioxine-5-sulfonamide?
The IUPAC name of N-[(3S)-1-(2-fluorophenyl)piperidin-3-yl]-2,3-dihydro-1,4-benzodioxine-5-sulfonamide (CID 129382015) is N-[(3S)-1-(2-fluorophenyl)piperidin-3-yl]-2,3-dihydro-1,4-benzodioxine-5-sulfonamide.
What is the SMILES notation for N-[(3S)-1-(2-fluorophenyl)piperidin-3-yl]-2,3-dihydro-1,4-benzodioxine-5-sulfonamide?
The canonical SMILES for N-[(3S)-1-(2-fluorophenyl)piperidin-3-yl]-2,3-dihydro-1,4-benzodioxine-5-sulfonamide is O=S(=O)(N[C@H]1CCCN(c2ccccc2F)C1)c1cccc2c1OCCO2.
What is the InChIKey of N-[(3S)-1-(2-fluorophenyl)piperidin-3-yl]-2,3-dihydro-1,4-benzodioxine-5-sulfonamide?
The InChIKey is QJAVXASZCDRNLL-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H21FN2O4S/c20-15-6-1-2-7-16(15)22-10-4-5-14(13-22)21-27(23,24)18-9-3-8-17-19(18)26-12-11-25-17/h1-3,6-9,14,21H,4-5,10-13H2/t14-/m0/s1.
What are the key properties of N-[(3S)-1-(2-fluorophenyl)piperidin-3-yl]-2,3-dihydro-1,4-benzodioxine-5-sulfonamide?
N-[(3S)-1-(2-fluorophenyl)piperidin-3-yl]-2,3-dihydro-1,4-benzodioxine-5-sulfonamide has a molecular weight of 392.45 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-(2-fluorophenyl)piperidin-3-yl]-2,3-dihydro-1,4-benzodioxine-5-sulfonamide is sourced from PubChem (CID 129382015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).