N-methyl-N-[(1-methylpyrazol-4-yl)methyl]azepane-1-sulfonamide

C12H22N4O2S — CID 31076603

IUPACN-methyl-N-[(1-methylpyrazol-4-yl)methyl]azepane-1-sulfonamide
SMILESCN(Cc1cnn(C)c1)S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C12H22N4O2S/c1-14-10-12(9-13-14)11-15(2)19(17,18)16-7-5-3-4-6-8-16/h9-10H,3-8,11H2,1-2H3
InChIKeyGEHMJKIBMGQBKM-UHFFFAOYSA-N
MW286.40 g/mol
LogP0.97
Rot. Bonds4

About N-methyl-N-[(1-methylpyrazol-4-yl)methyl]azepane-1-sulfonamide

N-methyl-N-[(1-methylpyrazol-4-yl)methyl]azepane-1-sulfonamide (PubChem CID 31076603) has the molecular formula C12H22N4O2S and a molecular weight of 286.40 g/mol. Its IUPAC name is N-methyl-N-[(1-methylpyrazol-4-yl)methyl]azepane-1-sulfonamide.

Molecular Properties

Compound NameN-methyl-N-[(1-methylpyrazol-4-yl)methyl]azepane-1-sulfonamide
PubChem CID31076603
Molecular FormulaC12H22N4O2S
Molecular Weight286.40 g/mol
Exact Mass286.15
IUPAC NameN-methyl-N-[(1-methylpyrazol-4-yl)methyl]azepane-1-sulfonamide
SMILESCN(Cc1cnn(C)c1)S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C12H22N4O2S/c1-14-10-12(9-13-14)11-15(2)19(17,18)16-7-5-3-4-6-8-16/h9-10H,3-8,11H2,1-2H3
InChIKeyGEHMJKIBMGQBKM-UHFFFAOYSA-N
XLogP0.97
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(1-methylpyrazol-4-yl)methyl]azepane-1-sulfonamide?
The IUPAC name of N-methyl-N-[(1-methylpyrazol-4-yl)methyl]azepane-1-sulfonamide (CID 31076603) is N-methyl-N-[(1-methylpyrazol-4-yl)methyl]azepane-1-sulfonamide.
What is the SMILES notation for N-methyl-N-[(1-methylpyrazol-4-yl)methyl]azepane-1-sulfonamide?
The canonical SMILES for N-methyl-N-[(1-methylpyrazol-4-yl)methyl]azepane-1-sulfonamide is CN(Cc1cnn(C)c1)S(=O)(=O)N1CCCCCC1.
What is the InChIKey of N-methyl-N-[(1-methylpyrazol-4-yl)methyl]azepane-1-sulfonamide?
The InChIKey is GEHMJKIBMGQBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O2S/c1-14-10-12(9-13-14)11-15(2)19(17,18)16-7-5-3-4-6-8-16/h9-10H,3-8,11H2,1-2H3.
What are the key properties of N-methyl-N-[(1-methylpyrazol-4-yl)methyl]azepane-1-sulfonamide?
N-methyl-N-[(1-methylpyrazol-4-yl)methyl]azepane-1-sulfonamide has a molecular weight of 286.40 g/mol, XLogP of 0.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(1-methylpyrazol-4-yl)methyl]azepane-1-sulfonamide is sourced from PubChem (CID 31076603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).