5-methyl-4-(methylaminomethyl)-N-(thian-4-ylmethyl)-1H-pyrazole-3-sulfonamide

C12H22N4O2S2 — CID 106078547

IUPAC5-methyl-4-(methylaminomethyl)-N-(thian-4-ylmethyl)-1H-pyrazole-3-sulfonamide
SMILESCNCc1c(S(=O)(=O)NCC2CCSCC2)n[nH]c1C
InChIInChI=1S/C12H22N4O2S2/c1-9-11(8-13-2)12(16-15-9)20(17,18)14-7-10-3-5-19-6-4-10/h10,13-14H,3-8H2,1-2H3,(H,15,16)
InChIKeyHMYFNJJLQQXGNW-UHFFFAOYSA-N
MW318.47 g/mol
LogP0.86
Rot. Bonds6

About 5-methyl-4-(methylaminomethyl)-N-(thian-4-ylmethyl)-1H-pyrazole-3-sulfonamide

5-methyl-4-(methylaminomethyl)-N-(thian-4-ylmethyl)-1H-pyrazole-3-sulfonamide (PubChem CID 106078547) has the molecular formula C12H22N4O2S2 and a molecular weight of 318.47 g/mol. Its IUPAC name is 5-methyl-4-(methylaminomethyl)-N-(thian-4-ylmethyl)-1H-pyrazole-3-sulfonamide.

Molecular Properties

Compound Name5-methyl-4-(methylaminomethyl)-N-(thian-4-ylmethyl)-1H-pyrazole-3-sulfonamide
PubChem CID106078547
Molecular FormulaC12H22N4O2S2
Molecular Weight318.47 g/mol
Exact Mass318.12
IUPAC Name5-methyl-4-(methylaminomethyl)-N-(thian-4-ylmethyl)-1H-pyrazole-3-sulfonamide
SMILESCNCc1c(S(=O)(=O)NCC2CCSCC2)n[nH]c1C
InChIInChI=1S/C12H22N4O2S2/c1-9-11(8-13-2)12(16-15-9)20(17,18)14-7-10-3-5-19-6-4-10/h10,13-14H,3-8H2,1-2H3,(H,15,16)
InChIKeyHMYFNJJLQQXGNW-UHFFFAOYSA-N
XLogP0.86
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.47
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-(aminomethyl)-5-methyl-N-(thian-4-ylmethyl)-1H-pyrazole-3-sulfonamide
CID 106078610
5-methyl-4-(methylaminomethyl)-N-[(1-methylpiperidin-4-yl)methyl]-1H-pyrazole-3-sulfonamide
CID 106052878
4-(aminomethyl)-N-(cyclopentylmethyl)-5-methyl-1H-pyrazole-3-sulfonamide
CID 106026981
4-(ethylaminomethyl)-5-methyl-N-(oxan-4-ylmethyl)-1H-pyrazole-3-sulfonamide
CID 106062981
N-(4-ethylcyclohexyl)-5-methyl-4-(methylaminomethyl)-1H-pyrazole-3-sulfonamide
CID 106053045
N-(2-ethoxyethyl)-5-methyl-4-(methylaminomethyl)-1H-pyrazole-3-sulfonamide
CID 114137677
5-methyl-4-(methylaminomethyl)-N-[2-(oxan-2-yl)ethyl]-1H-pyrazole-3-sulfonamide
CID 106094369
4-(ethylaminomethyl)-5-methyl-N-(oxan-3-ylmethyl)-1H-pyrazole-3-sulfonamide
CID 106016475
2-methyl-5-(methylaminomethyl)-N-(thian-4-ylmethyl)furan-3-sulfonamide
CID 106078516
5-methyl-4-(methylaminomethyl)-N-thiophen-3-yl-1H-pyrazole-3-sulfonamide
CID 106069925
1-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-5-methyl-1H-pyrazol-4-yl]-N-methylmethanamine
CID 115562882
5-(methylaminomethyl)-N-(thian-4-ylmethyl)thiophene-3-sulfonamide
CID 106078542

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-(methylaminomethyl)-N-(thian-4-ylmethyl)-1H-pyrazole-3-sulfonamide?
The IUPAC name of 5-methyl-4-(methylaminomethyl)-N-(thian-4-ylmethyl)-1H-pyrazole-3-sulfonamide (CID 106078547) is 5-methyl-4-(methylaminomethyl)-N-(thian-4-ylmethyl)-1H-pyrazole-3-sulfonamide.
What is the SMILES notation for 5-methyl-4-(methylaminomethyl)-N-(thian-4-ylmethyl)-1H-pyrazole-3-sulfonamide?
The canonical SMILES for 5-methyl-4-(methylaminomethyl)-N-(thian-4-ylmethyl)-1H-pyrazole-3-sulfonamide is CNCc1c(S(=O)(=O)NCC2CCSCC2)n[nH]c1C.
What is the InChIKey of 5-methyl-4-(methylaminomethyl)-N-(thian-4-ylmethyl)-1H-pyrazole-3-sulfonamide?
The InChIKey is HMYFNJJLQQXGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O2S2/c1-9-11(8-13-2)12(16-15-9)20(17,18)14-7-10-3-5-19-6-4-10/h10,13-14H,3-8H2,1-2H3,(H,15,16).
What are the key properties of 5-methyl-4-(methylaminomethyl)-N-(thian-4-ylmethyl)-1H-pyrazole-3-sulfonamide?
5-methyl-4-(methylaminomethyl)-N-(thian-4-ylmethyl)-1H-pyrazole-3-sulfonamide has a molecular weight of 318.47 g/mol, XLogP of 0.86, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-(methylaminomethyl)-N-(thian-4-ylmethyl)-1H-pyrazole-3-sulfonamide is sourced from PubChem (CID 106078547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).