6-chloro-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-2,3-dihydro-1,4-benzodioxine-7-sulfonamide

C16H18ClN3O5S — CID 129005358

IUPAC6-chloro-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-2,3-dihydro-1,4-benzodioxine-7-sulfonamide
SMILESCn1cc([C@H]2OCC[C@@H]2NS(=O)(=O)c2cc3c(cc2Cl)OCCO3)cn1
InChIInChI=1S/C16H18ClN3O5S/c1-20-9-10(8-18-20)16-12(2-3-25-16)19-26(21,22)15-7-14-13(6-11(15)17)23-4-5-24-14/h6-9,12,16,19H,2-5H2,1H3/t12-,16+/m0/s1
InChIKeyIDGNUHFZHZIDOQ-BLLLJJGKSA-N
MW399.86 g/mol
LogP1.65
Rot. Bonds4

About 6-chloro-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-2,3-dihydro-1,4-benzodioxine-7-sulfonamide

6-chloro-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-2,3-dihydro-1,4-benzodioxine-7-sulfonamide (PubChem CID 129005358) has the molecular formula C16H18ClN3O5S and a molecular weight of 399.86 g/mol. Its IUPAC name is 6-chloro-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-2,3-dihydro-1,4-benzodioxine-7-sulfonamide.

Molecular Properties

Compound Name6-chloro-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-2,3-dihydro-1,4-benzodioxine-7-sulfonamide
PubChem CID129005358
Molecular FormulaC16H18ClN3O5S
Molecular Weight399.86 g/mol
Exact Mass399.07
IUPAC Name6-chloro-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-2,3-dihydro-1,4-benzodioxine-7-sulfonamide
SMILESCn1cc([C@H]2OCC[C@@H]2NS(=O)(=O)c2cc3c(cc2Cl)OCCO3)cn1
InChIInChI=1S/C16H18ClN3O5S/c1-20-9-10(8-18-20)16-12(2-3-25-16)19-26(21,22)15-7-14-13(6-11(15)17)23-4-5-24-14/h6-9,12,16,19H,2-5H2,1H3/t12-,16+/m0/s1
InChIKeyIDGNUHFZHZIDOQ-BLLLJJGKSA-N
XLogP1.65
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.86
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 129005271
1,2-dimethyl-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]imidazole-4-sulfonamide
CID 128972184
N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]thiophene-2-sulfonamide
CID 128992375
2-methyl-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 128997737
N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]-1-[(2S)-oxolan-2-yl]methanesulfonamide
CID 129333429
3-chloro-4-cyano-N-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]benzenesulfonamide
CID 129005291
6-chloro-N-piperidin-4-yl-2,3-dihydro-1,4-benzodioxine-7-sulfonamide;hydrochloride
CID 119960718
N-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]-2-methylpyrazole-3-sulfonamide
CID 129003579
2-cyano-N-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]-4-fluorobenzenesulfonamide
CID 154753375
(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-amine;dihydrochloride
CID 86775431
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine
CID 71929312
2-(1-methylpyrazol-4-yl)oxolane-3-carbaldehyde
CID 130815204

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-2,3-dihydro-1,4-benzodioxine-7-sulfonamide?
The IUPAC name of 6-chloro-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-2,3-dihydro-1,4-benzodioxine-7-sulfonamide (CID 129005358) is 6-chloro-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-2,3-dihydro-1,4-benzodioxine-7-sulfonamide.
What is the SMILES notation for 6-chloro-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-2,3-dihydro-1,4-benzodioxine-7-sulfonamide?
The canonical SMILES for 6-chloro-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-2,3-dihydro-1,4-benzodioxine-7-sulfonamide is Cn1cc([C@H]2OCC[C@@H]2NS(=O)(=O)c2cc3c(cc2Cl)OCCO3)cn1.
What is the InChIKey of 6-chloro-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-2,3-dihydro-1,4-benzodioxine-7-sulfonamide?
The InChIKey is IDGNUHFZHZIDOQ-BLLLJJGKSA-N. The full InChI is InChI=1S/C16H18ClN3O5S/c1-20-9-10(8-18-20)16-12(2-3-25-16)19-26(21,22)15-7-14-13(6-11(15)17)23-4-5-24-14/h6-9,12,16,19H,2-5H2,1H3/t12-,16+/m0/s1.
What are the key properties of 6-chloro-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-2,3-dihydro-1,4-benzodioxine-7-sulfonamide?
6-chloro-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-2,3-dihydro-1,4-benzodioxine-7-sulfonamide has a molecular weight of 399.86 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-2,3-dihydro-1,4-benzodioxine-7-sulfonamide is sourced from PubChem (CID 129005358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).