(2S)-2-(piperidine-1-carbonyl)-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C21H21F3N2O6S — CID 92707889

IUPAC(2S)-2-(piperidine-1-carbonyl)-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=C([C@@H]1COc2cc(S(=O)(=O)Nc3ccc(OC(F)(F)F)cc3)ccc2O1)N1CCCCC1
InChIInChI=1S/C21H21F3N2O6S/c22-21(23,24)32-15-6-4-14(5-7-15)25-33(28,29)16-8-9-17-18(12-16)30-13-19(31-17)20(27)26-10-2-1-3-11-26/h4-9,12,19,25H,1-3,10-11,13H2/t19-/m0/s1
InChIKeyDAFTYEQSBUGXLL-IBGZPJMESA-N
MW486.47 g/mol
LogP3.54
Rot. Bonds5

About (2S)-2-(piperidine-1-carbonyl)-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

(2S)-2-(piperidine-1-carbonyl)-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 92707889) has the molecular formula C21H21F3N2O6S and a molecular weight of 486.47 g/mol. Its IUPAC name is (2S)-2-(piperidine-1-carbonyl)-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound Name(2S)-2-(piperidine-1-carbonyl)-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID92707889
Molecular FormulaC21H21F3N2O6S
Molecular Weight486.47 g/mol
Exact Mass486.11
IUPAC Name(2S)-2-(piperidine-1-carbonyl)-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=C([C@@H]1COc2cc(S(=O)(=O)Nc3ccc(OC(F)(F)F)cc3)ccc2O1)N1CCCCC1
InChIInChI=1S/C21H21F3N2O6S/c22-21(23,24)32-15-6-4-14(5-7-15)25-33(28,29)16-8-9-17-18(12-16)30-13-19(31-17)20(27)26-10-2-1-3-11-26/h4-9,12,19,25H,1-3,10-11,13H2/t19-/m0/s1
InChIKeyDAFTYEQSBUGXLL-IBGZPJMESA-N
XLogP3.54
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.47
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-ethylphenyl)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 20944928
N-(3,4-dimethoxyphenyl)-2-(pyrrolidine-1-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 20944911
N-(4-ethylphenyl)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 20944984
N-[4-[[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfonylamino]phenyl]acetamide
CID 46339453
(2S)-2-(azepane-1-carbonyl)-N-(2,5-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 92693176
(2S)-N-[(3-methylphenyl)methyl]-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 92707893
N-(3-acetylphenyl)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 20945001
N-ethyl-N-(4-methoxyphenyl)-2-(pyrrolidine-1-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 20944918
N-[(2-chlorophenyl)methyl]-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 20944979
ethyl 1-[[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfonyl]piperidine-4-carboxylate
CID 20944929
N-(1,3-benzodioxol-5-ylmethyl)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 20944993
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778831

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(piperidine-1-carbonyl)-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of (2S)-2-(piperidine-1-carbonyl)-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 92707889) is (2S)-2-(piperidine-1-carbonyl)-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for (2S)-2-(piperidine-1-carbonyl)-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for (2S)-2-(piperidine-1-carbonyl)-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is O=C([C@@H]1COc2cc(S(=O)(=O)Nc3ccc(OC(F)(F)F)cc3)ccc2O1)N1CCCCC1.
What is the InChIKey of (2S)-2-(piperidine-1-carbonyl)-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is DAFTYEQSBUGXLL-IBGZPJMESA-N. The full InChI is InChI=1S/C21H21F3N2O6S/c22-21(23,24)32-15-6-4-14(5-7-15)25-33(28,29)16-8-9-17-18(12-16)30-13-19(31-17)20(27)26-10-2-1-3-11-26/h4-9,12,19,25H,1-3,10-11,13H2/t19-/m0/s1.
What are the key properties of (2S)-2-(piperidine-1-carbonyl)-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
(2S)-2-(piperidine-1-carbonyl)-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 486.47 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(piperidine-1-carbonyl)-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 92707889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).