(2S)-2-methyl-4-(1-methylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzothiazine

C13H15N3O2S2 — CID 97054804

IUPAC(2S)-2-methyl-4-(1-methylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzothiazine
SMILESC[C@H]1CN(S(=O)(=O)c2cnn(C)c2)c2ccccc2S1
InChIInChI=1S/C13H15N3O2S2/c1-10-8-16(12-5-3-4-6-13(12)19-10)20(17,18)11-7-14-15(2)9-11/h3-7,9-10H,8H2,1-2H3/t10-/m0/s1
InChIKeyFFRKOOZGWSBGIS-JTQLQIEISA-N
MW309.42 g/mol
LogP2.11
Rot. Bonds2

About (2S)-2-methyl-4-(1-methylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzothiazine

(2S)-2-methyl-4-(1-methylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzothiazine (PubChem CID 97054804) has the molecular formula C13H15N3O2S2 and a molecular weight of 309.42 g/mol. Its IUPAC name is (2S)-2-methyl-4-(1-methylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzothiazine.

Molecular Properties

Compound Name(2S)-2-methyl-4-(1-methylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzothiazine
PubChem CID97054804
Molecular FormulaC13H15N3O2S2
Molecular Weight309.42 g/mol
Exact Mass309.06
IUPAC Name(2S)-2-methyl-4-(1-methylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzothiazine
SMILESC[C@H]1CN(S(=O)(=O)c2cnn(C)c2)c2ccccc2S1
InChIInChI=1S/C13H15N3O2S2/c1-10-8-16(12-5-3-4-6-13(12)19-10)20(17,18)11-7-14-15(2)9-11/h3-7,9-10H,8H2,1-2H3/t10-/m0/s1
InChIKeyFFRKOOZGWSBGIS-JTQLQIEISA-N
XLogP2.11
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.42
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzothiazine
CID 96538065
2-methyl-4-(1-methylimidazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzothiazine
CID 71971923
(3S)-N,N-dimethyl-1-(1-methylpyrazol-4-yl)sulfonyl-3,4-dihydro-2H-quinolin-3-amine
CID 95182891
1-[6-[(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 20969858
1,3-dimethyl-5-(1-propan-2-ylpyrazol-4-yl)sulfonyl-3,4-dihydro-2H-1,5-benzodiazepine
CID 154780546
4-(1-methylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzothiazin-6-amine
CID 62062259
(E)-1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 51644135
(2S)-1-acetyl-N-(1-methylpyrazol-4-yl)sulfonyl-2,3-dihydroindole-2-carboxamide
CID 56800905
(2S)-4-(1-methylpyrazol-4-yl)sulfonyl-2-phenylmorpholine
CID 96545659
1-methyl-N-[2-(2-methyl-3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]pyrazole-4-sulfonamide
CID 75495669
4-(azetidin-1-ylsulfonyl)-1-methylpyrazole
CID 141430347
[5-methyl-4-(1-methylpyrazol-4-yl)sulfonylmorpholin-2-yl]methanol
CID 81219581

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-4-(1-methylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzothiazine?
The IUPAC name of (2S)-2-methyl-4-(1-methylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzothiazine (CID 97054804) is (2S)-2-methyl-4-(1-methylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzothiazine.
What is the SMILES notation for (2S)-2-methyl-4-(1-methylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzothiazine?
The canonical SMILES for (2S)-2-methyl-4-(1-methylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzothiazine is C[C@H]1CN(S(=O)(=O)c2cnn(C)c2)c2ccccc2S1.
What is the InChIKey of (2S)-2-methyl-4-(1-methylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzothiazine?
The InChIKey is FFRKOOZGWSBGIS-JTQLQIEISA-N. The full InChI is InChI=1S/C13H15N3O2S2/c1-10-8-16(12-5-3-4-6-13(12)19-10)20(17,18)11-7-14-15(2)9-11/h3-7,9-10H,8H2,1-2H3/t10-/m0/s1.
What are the key properties of (2S)-2-methyl-4-(1-methylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzothiazine?
(2S)-2-methyl-4-(1-methylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzothiazine has a molecular weight of 309.42 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-4-(1-methylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzothiazine is sourced from PubChem (CID 97054804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).