2-methyl-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide

C18H23N3O4S — CID 128997737

IUPAC2-methyl-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide
SMILESCC1Cc2cc(S(=O)(=O)N[C@H]3CCCO[C@@H]3c3cnn(C)c3)ccc2O1
InChIInChI=1S/C18H23N3O4S/c1-12-8-13-9-15(5-6-17(13)25-12)26(22,23)20-16-4-3-7-24-18(16)14-10-19-21(2)11-14/h5-6,9-12,16,18,20H,3-4,7-8H2,1-2H3/t12?,16-,18+/m0/s1
InChIKeyJJBLCLMWMIEDQX-IQHYPMEHSA-N
MW377.47 g/mol
LogP1.94
Rot. Bonds4

About 2-methyl-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide

2-methyl-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide (PubChem CID 128997737) has the molecular formula C18H23N3O4S and a molecular weight of 377.47 g/mol. Its IUPAC name is 2-methyl-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide.

Molecular Properties

Compound Name2-methyl-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide
PubChem CID128997737
Molecular FormulaC18H23N3O4S
Molecular Weight377.47 g/mol
Exact Mass377.14
IUPAC Name2-methyl-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide
SMILESCC1Cc2cc(S(=O)(=O)N[C@H]3CCCO[C@@H]3c3cnn(C)c3)ccc2O1
InChIInChI=1S/C18H23N3O4S/c1-12-8-13-9-15(5-6-17(13)25-12)26(22,23)20-16-4-3-7-24-18(16)14-10-19-21(2)11-14/h5-6,9-12,16,18,20H,3-4,7-8H2,1-2H3/t12?,16-,18+/m0/s1
InChIKeyJJBLCLMWMIEDQX-IQHYPMEHSA-N
XLogP1.94
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]-2-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 128996117
(2S)-N-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]-2-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 129330114
N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 129005271
N-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]-3-oxo-1H-2-benzofuran-5-sulfonamide
CID 128968897
(2R)-N-[(1S,2R)-2-(aminomethyl)cyclopentyl]-2-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 97325780
(2R)-2-methyl-N-[(2R,4R)-2-(3-methylimidazol-4-yl)oxan-4-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 129328384
N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]-1-[(2S)-oxolan-2-yl]methanesulfonamide
CID 129333429
(2S,6R)-2,6-dimethyl-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]oxan-4-amine
CID 129338401
(2R,6R)-2,6-dimethyl-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]oxan-4-amine
CID 129338399
6-chloro-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-2,3-dihydro-1,4-benzodioxine-7-sulfonamide
CID 129005358
N-(4-aminocyclohexyl)-2-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 75430990
1,2-dimethyl-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]imidazole-4-sulfonamide
CID 128972184

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide?
The IUPAC name of 2-methyl-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide (CID 128997737) is 2-methyl-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide.
What is the SMILES notation for 2-methyl-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide?
The canonical SMILES for 2-methyl-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide is CC1Cc2cc(S(=O)(=O)N[C@H]3CCCO[C@@H]3c3cnn(C)c3)ccc2O1.
What is the InChIKey of 2-methyl-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide?
The InChIKey is JJBLCLMWMIEDQX-IQHYPMEHSA-N. The full InChI is InChI=1S/C18H23N3O4S/c1-12-8-13-9-15(5-6-17(13)25-12)26(22,23)20-16-4-3-7-24-18(16)14-10-19-21(2)11-14/h5-6,9-12,16,18,20H,3-4,7-8H2,1-2H3/t12?,16-,18+/m0/s1.
What are the key properties of 2-methyl-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide?
2-methyl-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide has a molecular weight of 377.47 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide is sourced from PubChem (CID 128997737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).