3-(benzenesulfonyl)-N-(1,3-dimethyl-4,5,6,7-tetrahydroindazol-4-yl)propanamide

C18H23N3O3S — CID 146038147

IUPAC3-(benzenesulfonyl)-N-(1,3-dimethyl-4,5,6,7-tetrahydroindazol-4-yl)propanamide
SMILESCc1nn(C)c2c1C(NC(=O)CCS(=O)(=O)c1ccccc1)CCC2
InChIInChI=1S/C18H23N3O3S/c1-13-18-15(9-6-10-16(18)21(2)20-13)19-17(22)11-12-25(23,24)14-7-4-3-5-8-14/h3-5,7-8,15H,6,9-12H2,1-2H3,(H,19,22)
InChIKeyYGIMQKXEVJFSCT-UHFFFAOYSA-N
MW361.47 g/mol
LogP2.09
Rot. Bonds5

About 3-(benzenesulfonyl)-N-(1,3-dimethyl-4,5,6,7-tetrahydroindazol-4-yl)propanamide

3-(benzenesulfonyl)-N-(1,3-dimethyl-4,5,6,7-tetrahydroindazol-4-yl)propanamide (PubChem CID 146038147) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-N-(1,3-dimethyl-4,5,6,7-tetrahydroindazol-4-yl)propanamide.

Molecular Properties

Compound Name3-(benzenesulfonyl)-N-(1,3-dimethyl-4,5,6,7-tetrahydroindazol-4-yl)propanamide
PubChem CID146038147
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Name3-(benzenesulfonyl)-N-(1,3-dimethyl-4,5,6,7-tetrahydroindazol-4-yl)propanamide
SMILESCc1nn(C)c2c1C(NC(=O)CCS(=O)(=O)c1ccccc1)CCC2
InChIInChI=1S/C18H23N3O3S/c1-13-18-15(9-6-10-16(18)21(2)20-13)19-17(22)11-12-25(23,24)14-7-4-3-5-8-14/h3-5,7-8,15H,6,9-12H2,1-2H3,(H,19,22)
InChIKeyYGIMQKXEVJFSCT-UHFFFAOYSA-N
XLogP2.09
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-N-(1,3-dimethyl-4,5,6,7-tetrahydroindazol-4-yl)propanamide?
The IUPAC name of 3-(benzenesulfonyl)-N-(1,3-dimethyl-4,5,6,7-tetrahydroindazol-4-yl)propanamide (CID 146038147) is 3-(benzenesulfonyl)-N-(1,3-dimethyl-4,5,6,7-tetrahydroindazol-4-yl)propanamide.
What is the SMILES notation for 3-(benzenesulfonyl)-N-(1,3-dimethyl-4,5,6,7-tetrahydroindazol-4-yl)propanamide?
The canonical SMILES for 3-(benzenesulfonyl)-N-(1,3-dimethyl-4,5,6,7-tetrahydroindazol-4-yl)propanamide is Cc1nn(C)c2c1C(NC(=O)CCS(=O)(=O)c1ccccc1)CCC2.
What is the InChIKey of 3-(benzenesulfonyl)-N-(1,3-dimethyl-4,5,6,7-tetrahydroindazol-4-yl)propanamide?
The InChIKey is YGIMQKXEVJFSCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-13-18-15(9-6-10-16(18)21(2)20-13)19-17(22)11-12-25(23,24)14-7-4-3-5-8-14/h3-5,7-8,15H,6,9-12H2,1-2H3,(H,19,22).
What are the key properties of 3-(benzenesulfonyl)-N-(1,3-dimethyl-4,5,6,7-tetrahydroindazol-4-yl)propanamide?
3-(benzenesulfonyl)-N-(1,3-dimethyl-4,5,6,7-tetrahydroindazol-4-yl)propanamide has a molecular weight of 361.47 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-N-(1,3-dimethyl-4,5,6,7-tetrahydroindazol-4-yl)propanamide is sourced from PubChem (CID 146038147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).