8-[2-(3,5-dimethylphenyl)pyrazol-3-yl]-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide

C19H19N3O3S — CID 167759178

IUPAC8-[2-(3,5-dimethylphenyl)pyrazol-3-yl]-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide
SMILESCc1cc(C)cc(-n2nccc2-c2ccc3c(c2)S(=O)(=O)NCCO3)c1
InChIInChI=1S/C19H19N3O3S/c1-13-9-14(2)11-16(10-13)22-17(5-6-20-22)15-3-4-18-19(12-15)26(23,24)21-7-8-25-18/h3-6,9-12,21H,7-8H2,1-2H3
InChIKeyLGGPDPOQFYNFPZ-UHFFFAOYSA-N
MW369.45 g/mol
LogP2.83
Rot. Bonds2

About 8-[2-(3,5-dimethylphenyl)pyrazol-3-yl]-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide

8-[2-(3,5-dimethylphenyl)pyrazol-3-yl]-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide (PubChem CID 167759178) has the molecular formula C19H19N3O3S and a molecular weight of 369.45 g/mol. Its IUPAC name is 8-[2-(3,5-dimethylphenyl)pyrazol-3-yl]-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide.

Molecular Properties

Compound Name8-[2-(3,5-dimethylphenyl)pyrazol-3-yl]-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide
PubChem CID167759178
Molecular FormulaC19H19N3O3S
Molecular Weight369.45 g/mol
Exact Mass369.11
IUPAC Name8-[2-(3,5-dimethylphenyl)pyrazol-3-yl]-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide
SMILESCc1cc(C)cc(-n2nccc2-c2ccc3c(c2)S(=O)(=O)NCCO3)c1
InChIInChI=1S/C19H19N3O3S/c1-13-9-14(2)11-16(10-13)22-17(5-6-20-22)15-3-4-18-19(12-15)26(23,24)21-7-8-25-18/h3-6,9-12,21H,7-8H2,1-2H3
InChIKeyLGGPDPOQFYNFPZ-UHFFFAOYSA-N
XLogP2.83
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

8-chloro-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide
CID 137386857
7-bromo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide
CID 68868465
4-[5-(4-methylphenyl)pyrazol-1-yl]aniline
CID 142934716
ethyl 3-[(1,1-dioxo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepin-8-yl)oxy]benzoate
CID 66797975
11,25-dichloro-15,18,21-trioxa-2λ6,8λ6-dithia-3,7-diazatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene 2,2,8,8-tetraoxide
CID 102596232
3-[(1,1-dioxo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepin-8-yl)oxy]benzoic acid
CID 66791293
2-methyl-4-(2-phenylpyrazol-3-yl)aniline
CID 107331021
6-(3-methylphenyl)-3,4-dihydro-2H-1,4-benzoxazine
CID 116817431
2-methyl-5-(2-phenylpyrazol-3-yl)aniline
CID 107331025
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,7-dimethylimidazo[1,2-a]pyridine
CID 114933699
4-[4-[5-(3,4-difluorophenyl)pyrazol-1-yl]phenyl]morpholine
CID 174711203
2-methyl-4-[2-(oxan-2-yl)pyrazol-3-yl]phenol
CID 162677650

Frequently Asked Questions

What is the IUPAC name of 8-[2-(3,5-dimethylphenyl)pyrazol-3-yl]-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The IUPAC name of 8-[2-(3,5-dimethylphenyl)pyrazol-3-yl]-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide (CID 167759178) is 8-[2-(3,5-dimethylphenyl)pyrazol-3-yl]-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide.
What is the SMILES notation for 8-[2-(3,5-dimethylphenyl)pyrazol-3-yl]-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The canonical SMILES for 8-[2-(3,5-dimethylphenyl)pyrazol-3-yl]-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide is Cc1cc(C)cc(-n2nccc2-c2ccc3c(c2)S(=O)(=O)NCCO3)c1.
What is the InChIKey of 8-[2-(3,5-dimethylphenyl)pyrazol-3-yl]-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The InChIKey is LGGPDPOQFYNFPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S/c1-13-9-14(2)11-16(10-13)22-17(5-6-20-22)15-3-4-18-19(12-15)26(23,24)21-7-8-25-18/h3-6,9-12,21H,7-8H2,1-2H3.
What are the key properties of 8-[2-(3,5-dimethylphenyl)pyrazol-3-yl]-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
8-[2-(3,5-dimethylphenyl)pyrazol-3-yl]-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide has a molecular weight of 369.45 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(3,5-dimethylphenyl)pyrazol-3-yl]-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide is sourced from PubChem (CID 167759178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).