1,2-difluoro-3-methoxybenzene;N-(2-sulfinamoyl-4-pyridinyl)oxane-3-carboxamide

C18H21F2N3O4S — CID 177192655

IUPAC1,2-difluoro-3-methoxybenzene;N-(2-sulfinamoyl-4-pyridinyl)oxane-3-carboxamide
SMILESCOc1cccc(F)c1F.NS(=O)c1cc(NC(=O)C2CCCOC2)ccn1
InChIInChI=1S/C11H15N3O3S.C7H6F2O/c12-18(16)10-6-9(3-4-13-10)14-11(15)8-2-1-5-17-7-8;1-10-6-4-2-3-5(8)7(6)9/h3-4,6,8H,1-2,5,7,12H2,(H,13,14,15);2-4H,1H3
InChIKeyTWXODALUHPEOHP-UHFFFAOYSA-N
MW413.45 g/mol
LogP2.40
Rot. Bonds4

About 1,2-difluoro-3-methoxybenzene;N-(2-sulfinamoyl-4-pyridinyl)oxane-3-carboxamide

1,2-difluoro-3-methoxybenzene;N-(2-sulfinamoyl-4-pyridinyl)oxane-3-carboxamide (PubChem CID 177192655) has the molecular formula C18H21F2N3O4S and a molecular weight of 413.45 g/mol. Its IUPAC name is 1,2-difluoro-3-methoxybenzene;N-(2-sulfinamoyl-4-pyridinyl)oxane-3-carboxamide.

Molecular Properties

Compound Name1,2-difluoro-3-methoxybenzene;N-(2-sulfinamoyl-4-pyridinyl)oxane-3-carboxamide
PubChem CID177192655
Molecular FormulaC18H21F2N3O4S
Molecular Weight413.45 g/mol
Exact Mass413.12
IUPAC Name1,2-difluoro-3-methoxybenzene;N-(2-sulfinamoyl-4-pyridinyl)oxane-3-carboxamide
SMILESCOc1cccc(F)c1F.NS(=O)c1cc(NC(=O)C2CCCOC2)ccn1
InChIInChI=1S/C11H15N3O3S.C7H6F2O/c12-18(16)10-6-9(3-4-13-10)14-11(15)8-2-1-5-17-7-8;1-10-6-4-2-3-5(8)7(6)9/h3-4,6,8H,1-2,5,7,12H2,(H,13,14,15);2-4H,1H3
InChIKeyTWXODALUHPEOHP-UHFFFAOYSA-N
XLogP2.40
TPSA103.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1,2-difluoro-3-methoxybenzene;4-(oxolane-2-carbonylamino)pyridine-2-carboxamide
CID 156750201
N-(3-aminosulfanylphenyl)cycloheptanecarboxamide;1,2-difluoro-3-methoxybenzene
CID 177192646
(3S)-N-(2-aminosulfanyl-4-pyridinyl)-1-(2,4-difluorophenyl)piperidine-3-carboxamide;1,2-difluoro-3-methoxybenzene
CID 177192830
1,2-difluoro-3-methoxybenzene;N-[2-(1,2-dihydroxyethyl)-4-pyridinyl]-3,3-difluorocyclohexane-1-carboxamide
CID 177192836
N-(3-chloro-4-methoxyphenyl)oxane-3-carboxamide
CID 110859516
N-(3-aminophenyl)oxane-3-carboxamide
CID 63011823
1,2-difluoro-3-methoxybenzene;5-methyl-N-[2-(methylamino)-4-pyridinyl]oxolane-2-carboxamide
CID 166161077
N-(3-fluoro-4-hydroxyphenyl)oxane-3-carboxamide
CID 64780687
N-(4-carbamothioyl-2-methoxyphenyl)oxane-3-carboxamide
CID 104849448
(3S)-N-[3-(cyclopentylamino)phenyl]oxane-3-carboxamide
CID 95629895
N-(2-cyano-6-methoxyphenyl)oxane-3-carboxamide
CID 107468166
N-[3-(N'-hydroxycarbamimidoyl)phenyl]oxane-3-carboxamide
CID 76982117

Frequently Asked Questions

What is the IUPAC name of 1,2-difluoro-3-methoxybenzene;N-(2-sulfinamoyl-4-pyridinyl)oxane-3-carboxamide?
The IUPAC name of 1,2-difluoro-3-methoxybenzene;N-(2-sulfinamoyl-4-pyridinyl)oxane-3-carboxamide (CID 177192655) is 1,2-difluoro-3-methoxybenzene;N-(2-sulfinamoyl-4-pyridinyl)oxane-3-carboxamide.
What is the SMILES notation for 1,2-difluoro-3-methoxybenzene;N-(2-sulfinamoyl-4-pyridinyl)oxane-3-carboxamide?
The canonical SMILES for 1,2-difluoro-3-methoxybenzene;N-(2-sulfinamoyl-4-pyridinyl)oxane-3-carboxamide is COc1cccc(F)c1F.NS(=O)c1cc(NC(=O)C2CCCOC2)ccn1.
What is the InChIKey of 1,2-difluoro-3-methoxybenzene;N-(2-sulfinamoyl-4-pyridinyl)oxane-3-carboxamide?
The InChIKey is TWXODALUHPEOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O3S.C7H6F2O/c12-18(16)10-6-9(3-4-13-10)14-11(15)8-2-1-5-17-7-8;1-10-6-4-2-3-5(8)7(6)9/h3-4,6,8H,1-2,5,7,12H2,(H,13,14,15);2-4H,1H3.
What are the key properties of 1,2-difluoro-3-methoxybenzene;N-(2-sulfinamoyl-4-pyridinyl)oxane-3-carboxamide?
1,2-difluoro-3-methoxybenzene;N-(2-sulfinamoyl-4-pyridinyl)oxane-3-carboxamide has a molecular weight of 413.45 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-difluoro-3-methoxybenzene;N-(2-sulfinamoyl-4-pyridinyl)oxane-3-carboxamide is sourced from PubChem (CID 177192655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).