1-[4-[5-[[dimethylsulfamoyl(methyl)amino]methyl]-1-methylpyrazol-3-yl]cyclohexyl]-N-methylmethanamine;hydrochloride

C16H32ClN5O2S — CID 118747613

IUPAC1-[4-[5-[[dimethylsulfamoyl(methyl)amino]methyl]-1-methylpyrazol-3-yl]cyclohexyl]-N-methylmethanamine;hydrochloride
SMILESCNCC1CCC(c2cc(CN(C)S(=O)(=O)N(C)C)n(C)n2)CC1.Cl
InChIInChI=1S/C16H31N5O2S.ClH/c1-17-11-13-6-8-14(9-7-13)16-10-15(21(5)18-16)12-20(4)24(22,23)19(2)3;/h10,13-14,17H,6-9,11-12H2,1-5H3;1H
InChIKeyCQOPCOBJWQEWFC-UHFFFAOYSA-N
MW393.99 g/mol
LogP1.57
Rot. Bonds7

About 1-[4-[5-[[dimethylsulfamoyl(methyl)amino]methyl]-1-methylpyrazol-3-yl]cyclohexyl]-N-methylmethanamine;hydrochloride

1-[4-[5-[[dimethylsulfamoyl(methyl)amino]methyl]-1-methylpyrazol-3-yl]cyclohexyl]-N-methylmethanamine;hydrochloride (PubChem CID 118747613) has the molecular formula C16H32ClN5O2S and a molecular weight of 393.99 g/mol. Its IUPAC name is 1-[4-[5-[[dimethylsulfamoyl(methyl)amino]methyl]-1-methylpyrazol-3-yl]cyclohexyl]-N-methylmethanamine;hydrochloride.

Molecular Properties

Compound Name1-[4-[5-[[dimethylsulfamoyl(methyl)amino]methyl]-1-methylpyrazol-3-yl]cyclohexyl]-N-methylmethanamine;hydrochloride
PubChem CID118747613
Molecular FormulaC16H32ClN5O2S
Molecular Weight393.99 g/mol
Exact Mass393.20
IUPAC Name1-[4-[5-[[dimethylsulfamoyl(methyl)amino]methyl]-1-methylpyrazol-3-yl]cyclohexyl]-N-methylmethanamine;hydrochloride
SMILESCNCC1CCC(c2cc(CN(C)S(=O)(=O)N(C)C)n(C)n2)CC1.Cl
InChIInChI=1S/C16H31N5O2S.ClH/c1-17-11-13-6-8-14(9-7-13)16-10-15(21(5)18-16)12-20(4)24(22,23)19(2)3;/h10,13-14,17H,6-9,11-12H2,1-5H3;1H
InChIKeyCQOPCOBJWQEWFC-UHFFFAOYSA-N
XLogP1.57
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.99
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[[dimethylsulfamoyl(methyl)amino]methyl]-1-methylpyrazol-3-yl]cyclohexyl]-N-methylmethanamine;hydrochloride?
The IUPAC name of 1-[4-[5-[[dimethylsulfamoyl(methyl)amino]methyl]-1-methylpyrazol-3-yl]cyclohexyl]-N-methylmethanamine;hydrochloride (CID 118747613) is 1-[4-[5-[[dimethylsulfamoyl(methyl)amino]methyl]-1-methylpyrazol-3-yl]cyclohexyl]-N-methylmethanamine;hydrochloride.
What is the SMILES notation for 1-[4-[5-[[dimethylsulfamoyl(methyl)amino]methyl]-1-methylpyrazol-3-yl]cyclohexyl]-N-methylmethanamine;hydrochloride?
The canonical SMILES for 1-[4-[5-[[dimethylsulfamoyl(methyl)amino]methyl]-1-methylpyrazol-3-yl]cyclohexyl]-N-methylmethanamine;hydrochloride is CNCC1CCC(c2cc(CN(C)S(=O)(=O)N(C)C)n(C)n2)CC1.Cl.
What is the InChIKey of 1-[4-[5-[[dimethylsulfamoyl(methyl)amino]methyl]-1-methylpyrazol-3-yl]cyclohexyl]-N-methylmethanamine;hydrochloride?
The InChIKey is CQOPCOBJWQEWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N5O2S.ClH/c1-17-11-13-6-8-14(9-7-13)16-10-15(21(5)18-16)12-20(4)24(22,23)19(2)3;/h10,13-14,17H,6-9,11-12H2,1-5H3;1H.
What are the key properties of 1-[4-[5-[[dimethylsulfamoyl(methyl)amino]methyl]-1-methylpyrazol-3-yl]cyclohexyl]-N-methylmethanamine;hydrochloride?
1-[4-[5-[[dimethylsulfamoyl(methyl)amino]methyl]-1-methylpyrazol-3-yl]cyclohexyl]-N-methylmethanamine;hydrochloride has a molecular weight of 393.99 g/mol, XLogP of 1.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[[dimethylsulfamoyl(methyl)amino]methyl]-1-methylpyrazol-3-yl]cyclohexyl]-N-methylmethanamine;hydrochloride is sourced from PubChem (CID 118747613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).