2-methyl-N-[(4-methyl-1,3-oxazol-5-yl)methyl]-4,5,6,7-tetrahydroindazole-3-sulfonamide

C13H18N4O3S — CID 138018134

IUPAC2-methyl-N-[(4-methyl-1,3-oxazol-5-yl)methyl]-4,5,6,7-tetrahydroindazole-3-sulfonamide
SMILESCc1ncoc1CNS(=O)(=O)c1c2c(nn1C)CCCC2
InChIInChI=1S/C13H18N4O3S/c1-9-12(20-8-14-9)7-15-21(18,19)13-10-5-3-4-6-11(10)16-17(13)2/h8,15H,3-7H2,1-2H3
InChIKeyYXPOPXBQUABHEA-UHFFFAOYSA-N
MW310.38 g/mol
LogP1.07
Rot. Bonds4

About 2-methyl-N-[(4-methyl-1,3-oxazol-5-yl)methyl]-4,5,6,7-tetrahydroindazole-3-sulfonamide

2-methyl-N-[(4-methyl-1,3-oxazol-5-yl)methyl]-4,5,6,7-tetrahydroindazole-3-sulfonamide (PubChem CID 138018134) has the molecular formula C13H18N4O3S and a molecular weight of 310.38 g/mol. Its IUPAC name is 2-methyl-N-[(4-methyl-1,3-oxazol-5-yl)methyl]-4,5,6,7-tetrahydroindazole-3-sulfonamide.

Molecular Properties

Compound Name2-methyl-N-[(4-methyl-1,3-oxazol-5-yl)methyl]-4,5,6,7-tetrahydroindazole-3-sulfonamide
PubChem CID138018134
Molecular FormulaC13H18N4O3S
Molecular Weight310.38 g/mol
Exact Mass310.11
IUPAC Name2-methyl-N-[(4-methyl-1,3-oxazol-5-yl)methyl]-4,5,6,7-tetrahydroindazole-3-sulfonamide
SMILESCc1ncoc1CNS(=O)(=O)c1c2c(nn1C)CCCC2
InChIInChI=1S/C13H18N4O3S/c1-9-12(20-8-14-9)7-15-21(18,19)13-10-5-3-4-6-11(10)16-17(13)2/h8,15H,3-7H2,1-2H3
InChIKeyYXPOPXBQUABHEA-UHFFFAOYSA-N
XLogP1.07
TPSA90.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(4-methyl-1,3-oxazol-5-yl)methyl]-4,5,6,7-tetrahydroindazole-3-sulfonamide?
The IUPAC name of 2-methyl-N-[(4-methyl-1,3-oxazol-5-yl)methyl]-4,5,6,7-tetrahydroindazole-3-sulfonamide (CID 138018134) is 2-methyl-N-[(4-methyl-1,3-oxazol-5-yl)methyl]-4,5,6,7-tetrahydroindazole-3-sulfonamide.
What is the SMILES notation for 2-methyl-N-[(4-methyl-1,3-oxazol-5-yl)methyl]-4,5,6,7-tetrahydroindazole-3-sulfonamide?
The canonical SMILES for 2-methyl-N-[(4-methyl-1,3-oxazol-5-yl)methyl]-4,5,6,7-tetrahydroindazole-3-sulfonamide is Cc1ncoc1CNS(=O)(=O)c1c2c(nn1C)CCCC2.
What is the InChIKey of 2-methyl-N-[(4-methyl-1,3-oxazol-5-yl)methyl]-4,5,6,7-tetrahydroindazole-3-sulfonamide?
The InChIKey is YXPOPXBQUABHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3S/c1-9-12(20-8-14-9)7-15-21(18,19)13-10-5-3-4-6-11(10)16-17(13)2/h8,15H,3-7H2,1-2H3.
What are the key properties of 2-methyl-N-[(4-methyl-1,3-oxazol-5-yl)methyl]-4,5,6,7-tetrahydroindazole-3-sulfonamide?
2-methyl-N-[(4-methyl-1,3-oxazol-5-yl)methyl]-4,5,6,7-tetrahydroindazole-3-sulfonamide has a molecular weight of 310.38 g/mol, XLogP of 1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(4-methyl-1,3-oxazol-5-yl)methyl]-4,5,6,7-tetrahydroindazole-3-sulfonamide is sourced from PubChem (CID 138018134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).