1-[3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-5-methyl-1H-pyrazol-4-yl]-N-methylmethanamine

C14H24N4O2S — CID 82751698

IUPAC1-[3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-5-methyl-1H-pyrazol-4-yl]-N-methylmethanamine
SMILESCNCc1c(S(=O)(=O)N2CCC3CCCCC32)n[nH]c1C
InChIInChI=1S/C14H24N4O2S/c1-10-12(9-15-2)14(17-16-10)21(19,20)18-8-7-11-5-3-4-6-13(11)18/h11,13,15H,3-9H2,1-2H3,(H,16,17)
InChIKeyPHLINXNJCMRIPU-UHFFFAOYSA-N
MW312.44 g/mol
LogP1.39
Rot. Bonds4

About 1-[3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-5-methyl-1H-pyrazol-4-yl]-N-methylmethanamine

1-[3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-5-methyl-1H-pyrazol-4-yl]-N-methylmethanamine (PubChem CID 82751698) has the molecular formula C14H24N4O2S and a molecular weight of 312.44 g/mol. Its IUPAC name is 1-[3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-5-methyl-1H-pyrazol-4-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-5-methyl-1H-pyrazol-4-yl]-N-methylmethanamine
PubChem CID82751698
Molecular FormulaC14H24N4O2S
Molecular Weight312.44 g/mol
Exact Mass312.16
IUPAC Name1-[3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-5-methyl-1H-pyrazol-4-yl]-N-methylmethanamine
SMILESCNCc1c(S(=O)(=O)N2CCC3CCCCC32)n[nH]c1C
InChIInChI=1S/C14H24N4O2S/c1-10-12(9-15-2)14(17-16-10)21(19,20)18-8-7-11-5-3-4-6-13(11)18/h11,13,15H,3-9H2,1-2H3,(H,16,17)
InChIKeyPHLINXNJCMRIPU-UHFFFAOYSA-N
XLogP1.39
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-5-methyl-1H-pyrazol-4-yl]-N-methylmethanamine?
The IUPAC name of 1-[3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-5-methyl-1H-pyrazol-4-yl]-N-methylmethanamine (CID 82751698) is 1-[3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-5-methyl-1H-pyrazol-4-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-5-methyl-1H-pyrazol-4-yl]-N-methylmethanamine?
The canonical SMILES for 1-[3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-5-methyl-1H-pyrazol-4-yl]-N-methylmethanamine is CNCc1c(S(=O)(=O)N2CCC3CCCCC32)n[nH]c1C.
What is the InChIKey of 1-[3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-5-methyl-1H-pyrazol-4-yl]-N-methylmethanamine?
The InChIKey is PHLINXNJCMRIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O2S/c1-10-12(9-15-2)14(17-16-10)21(19,20)18-8-7-11-5-3-4-6-13(11)18/h11,13,15H,3-9H2,1-2H3,(H,16,17).
What are the key properties of 1-[3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-5-methyl-1H-pyrazol-4-yl]-N-methylmethanamine?
1-[3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-5-methyl-1H-pyrazol-4-yl]-N-methylmethanamine has a molecular weight of 312.44 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-5-methyl-1H-pyrazol-4-yl]-N-methylmethanamine is sourced from PubChem (CID 82751698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).