N-[[4-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]cyclohexyl]methyl]-2-(methanesulfonamido)-N-methylacetamide

C18H33N5O3S — CID 110092633

IUPACN-[[4-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]cyclohexyl]methyl]-2-(methanesulfonamido)-N-methylacetamide
SMILESCN(C)Cc1cc(C2CCC(CN(C)C(=O)CNS(C)(=O)=O)CC2)nn1C
InChIInChI=1S/C18H33N5O3S/c1-21(2)13-16-10-17(20-23(16)4)15-8-6-14(7-9-15)12-22(3)18(24)11-19-27(5,25)26/h10,14-15,19H,6-9,11-13H2,1-5H3
InChIKeyGBWJQNWFICBPLM-UHFFFAOYSA-N
MW399.56 g/mol
LogP0.76
Rot. Bonds8

About N-[[4-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]cyclohexyl]methyl]-2-(methanesulfonamido)-N-methylacetamide

N-[[4-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]cyclohexyl]methyl]-2-(methanesulfonamido)-N-methylacetamide (PubChem CID 110092633) has the molecular formula C18H33N5O3S and a molecular weight of 399.56 g/mol. Its IUPAC name is N-[[4-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]cyclohexyl]methyl]-2-(methanesulfonamido)-N-methylacetamide.

Molecular Properties

Compound NameN-[[4-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]cyclohexyl]methyl]-2-(methanesulfonamido)-N-methylacetamide
PubChem CID110092633
Molecular FormulaC18H33N5O3S
Molecular Weight399.56 g/mol
Exact Mass399.23
IUPAC NameN-[[4-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]cyclohexyl]methyl]-2-(methanesulfonamido)-N-methylacetamide
SMILESCN(C)Cc1cc(C2CCC(CN(C)C(=O)CNS(C)(=O)=O)CC2)nn1C
InChIInChI=1S/C18H33N5O3S/c1-21(2)13-16-10-17(20-23(16)4)15-8-6-14(7-9-15)12-22(3)18(24)11-19-27(5,25)26/h10,14-15,19H,6-9,11-13H2,1-5H3
InChIKeyGBWJQNWFICBPLM-UHFFFAOYSA-N
XLogP0.76
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]cyclohexyl]methyl]-2-(methanesulfonamido)-N-methylacetamide?
The IUPAC name of N-[[4-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]cyclohexyl]methyl]-2-(methanesulfonamido)-N-methylacetamide (CID 110092633) is N-[[4-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]cyclohexyl]methyl]-2-(methanesulfonamido)-N-methylacetamide.
What is the SMILES notation for N-[[4-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]cyclohexyl]methyl]-2-(methanesulfonamido)-N-methylacetamide?
The canonical SMILES for N-[[4-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]cyclohexyl]methyl]-2-(methanesulfonamido)-N-methylacetamide is CN(C)Cc1cc(C2CCC(CN(C)C(=O)CNS(C)(=O)=O)CC2)nn1C.
What is the InChIKey of N-[[4-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]cyclohexyl]methyl]-2-(methanesulfonamido)-N-methylacetamide?
The InChIKey is GBWJQNWFICBPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N5O3S/c1-21(2)13-16-10-17(20-23(16)4)15-8-6-14(7-9-15)12-22(3)18(24)11-19-27(5,25)26/h10,14-15,19H,6-9,11-13H2,1-5H3.
What are the key properties of N-[[4-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]cyclohexyl]methyl]-2-(methanesulfonamido)-N-methylacetamide?
N-[[4-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]cyclohexyl]methyl]-2-(methanesulfonamido)-N-methylacetamide has a molecular weight of 399.56 g/mol, XLogP of 0.76, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]cyclohexyl]methyl]-2-(methanesulfonamido)-N-methylacetamide is sourced from PubChem (CID 110092633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).