N-[3-(4-methylindazol-1-yl)propyl]ethanesulfonamide

C13H19N3O2S — CID 56731648

IUPACN-[3-(4-methylindazol-1-yl)propyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCCCn1ncc2c(C)cccc21
InChIInChI=1S/C13H19N3O2S/c1-3-19(17,18)15-8-5-9-16-13-7-4-6-11(2)12(13)10-14-16/h4,6-7,10,15H,3,5,8-9H2,1-2H3
InChIKeyXQQMNGDOSQJRBM-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.67
Rot. Bonds6

About N-[3-(4-methylindazol-1-yl)propyl]ethanesulfonamide

N-[3-(4-methylindazol-1-yl)propyl]ethanesulfonamide (PubChem CID 56731648) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is N-[3-(4-methylindazol-1-yl)propyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[3-(4-methylindazol-1-yl)propyl]ethanesulfonamide
PubChem CID56731648
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC NameN-[3-(4-methylindazol-1-yl)propyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCCCn1ncc2c(C)cccc21
InChIInChI=1S/C13H19N3O2S/c1-3-19(17,18)15-8-5-9-16-13-7-4-6-11(2)12(13)10-14-16/h4,6-7,10,15H,3,5,8-9H2,1-2H3
InChIKeyXQQMNGDOSQJRBM-UHFFFAOYSA-N
XLogP1.67
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-methylindazol-1-yl)propyl]ethanesulfonamide?
The IUPAC name of N-[3-(4-methylindazol-1-yl)propyl]ethanesulfonamide (CID 56731648) is N-[3-(4-methylindazol-1-yl)propyl]ethanesulfonamide.
What is the SMILES notation for N-[3-(4-methylindazol-1-yl)propyl]ethanesulfonamide?
The canonical SMILES for N-[3-(4-methylindazol-1-yl)propyl]ethanesulfonamide is CCS(=O)(=O)NCCCn1ncc2c(C)cccc21.
What is the InChIKey of N-[3-(4-methylindazol-1-yl)propyl]ethanesulfonamide?
The InChIKey is XQQMNGDOSQJRBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-3-19(17,18)15-8-5-9-16-13-7-4-6-11(2)12(13)10-14-16/h4,6-7,10,15H,3,5,8-9H2,1-2H3.
What are the key properties of N-[3-(4-methylindazol-1-yl)propyl]ethanesulfonamide?
N-[3-(4-methylindazol-1-yl)propyl]ethanesulfonamide has a molecular weight of 281.38 g/mol, XLogP of 1.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-methylindazol-1-yl)propyl]ethanesulfonamide is sourced from PubChem (CID 56731648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).