1,3,5-trimethyl-N-(2-oxoazepan-3-yl)pyrazole-4-sulfonamide

C12H20N4O3S — CID 2738689

IUPAC1,3,5-trimethyl-N-(2-oxoazepan-3-yl)pyrazole-4-sulfonamide
SMILESCc1nn(C)c(C)c1S(=O)(=O)NC1CCCCNC1=O
InChIInChI=1S/C12H20N4O3S/c1-8-11(9(2)16(3)14-8)20(18,19)15-10-6-4-5-7-13-12(10)17/h10,15H,4-7H2,1-3H3,(H,13,17)
InChIKeyLFKWDQPGGPPXFJ-UHFFFAOYSA-N
MW300.38 g/mol
LogP-0.02
Rot. Bonds3

About 1,3,5-trimethyl-N-(2-oxoazepan-3-yl)pyrazole-4-sulfonamide

1,3,5-trimethyl-N-(2-oxoazepan-3-yl)pyrazole-4-sulfonamide (PubChem CID 2738689) has the molecular formula C12H20N4O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is 1,3,5-trimethyl-N-(2-oxoazepan-3-yl)pyrazole-4-sulfonamide.

Molecular Properties

Compound Name1,3,5-trimethyl-N-(2-oxoazepan-3-yl)pyrazole-4-sulfonamide
PubChem CID2738689
Molecular FormulaC12H20N4O3S
Molecular Weight300.38 g/mol
Exact Mass300.13
IUPAC Name1,3,5-trimethyl-N-(2-oxoazepan-3-yl)pyrazole-4-sulfonamide
SMILESCc1nn(C)c(C)c1S(=O)(=O)NC1CCCCNC1=O
InChIInChI=1S/C12H20N4O3S/c1-8-11(9(2)16(3)14-8)20(18,19)15-10-6-4-5-7-13-12(10)17/h10,15H,4-7H2,1-3H3,(H,13,17)
InChIKeyLFKWDQPGGPPXFJ-UHFFFAOYSA-N
XLogP-0.02
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-trimethyl-N-(2-oxoazepan-3-yl)pyrazole-4-sulfonamide?
The IUPAC name of 1,3,5-trimethyl-N-(2-oxoazepan-3-yl)pyrazole-4-sulfonamide (CID 2738689) is 1,3,5-trimethyl-N-(2-oxoazepan-3-yl)pyrazole-4-sulfonamide.
What is the SMILES notation for 1,3,5-trimethyl-N-(2-oxoazepan-3-yl)pyrazole-4-sulfonamide?
The canonical SMILES for 1,3,5-trimethyl-N-(2-oxoazepan-3-yl)pyrazole-4-sulfonamide is Cc1nn(C)c(C)c1S(=O)(=O)NC1CCCCNC1=O.
What is the InChIKey of 1,3,5-trimethyl-N-(2-oxoazepan-3-yl)pyrazole-4-sulfonamide?
The InChIKey is LFKWDQPGGPPXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3S/c1-8-11(9(2)16(3)14-8)20(18,19)15-10-6-4-5-7-13-12(10)17/h10,15H,4-7H2,1-3H3,(H,13,17).
What are the key properties of 1,3,5-trimethyl-N-(2-oxoazepan-3-yl)pyrazole-4-sulfonamide?
1,3,5-trimethyl-N-(2-oxoazepan-3-yl)pyrazole-4-sulfonamide has a molecular weight of 300.38 g/mol, XLogP of -0.02, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trimethyl-N-(2-oxoazepan-3-yl)pyrazole-4-sulfonamide is sourced from PubChem (CID 2738689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).