4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-7-methyl-2,3-dihydro-1,4-benzoxazine

C14H17N3O3S — CID 154737750

IUPAC4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-7-methyl-2,3-dihydro-1,4-benzoxazine
SMILESCc1ccc2c(c1)OCCN2S(=O)(=O)c1c(C)n[nH]c1C
InChIInChI=1S/C14H17N3O3S/c1-9-4-5-12-13(8-9)20-7-6-17(12)21(18,19)14-10(2)15-16-11(14)3/h4-5,8H,6-7H2,1-3H3,(H,15,16)
InChIKeyDEYUZVOSWJYDKU-UHFFFAOYSA-N
MW307.38 g/mol
LogP1.92
Rot. Bonds2

About 4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-7-methyl-2,3-dihydro-1,4-benzoxazine

4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-7-methyl-2,3-dihydro-1,4-benzoxazine (PubChem CID 154737750) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is 4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-7-methyl-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-7-methyl-2,3-dihydro-1,4-benzoxazine
PubChem CID154737750
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Name4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-7-methyl-2,3-dihydro-1,4-benzoxazine
SMILESCc1ccc2c(c1)OCCN2S(=O)(=O)c1c(C)n[nH]c1C
InChIInChI=1S/C14H17N3O3S/c1-9-4-5-12-13(8-9)20-7-6-17(12)21(18,19)14-10(2)15-16-11(14)3/h4-5,8H,6-7H2,1-3H3,(H,15,16)
InChIKeyDEYUZVOSWJYDKU-UHFFFAOYSA-N
XLogP1.92
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-7-methyl-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-7-methyl-2,3-dihydro-1,4-benzoxazine (CID 154737750) is 4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-7-methyl-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-7-methyl-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-7-methyl-2,3-dihydro-1,4-benzoxazine is Cc1ccc2c(c1)OCCN2S(=O)(=O)c1c(C)n[nH]c1C.
What is the InChIKey of 4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-7-methyl-2,3-dihydro-1,4-benzoxazine?
The InChIKey is DEYUZVOSWJYDKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-9-4-5-12-13(8-9)20-7-6-17(12)21(18,19)14-10(2)15-16-11(14)3/h4-5,8H,6-7H2,1-3H3,(H,15,16).
What are the key properties of 4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-7-methyl-2,3-dihydro-1,4-benzoxazine?
4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-7-methyl-2,3-dihydro-1,4-benzoxazine has a molecular weight of 307.38 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-7-methyl-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 154737750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).