N-[1-(3,3-dimethylbutyl)azepan-4-yl]-1,3,5-trimethylpyrazole-4-sulfonamide

C18H34N4O2S — CID 70721972

IUPACN-[1-(3,3-dimethylbutyl)azepan-4-yl]-1,3,5-trimethylpyrazole-4-sulfonamide
SMILESCc1nn(C)c(C)c1S(=O)(=O)NC1CCCN(CCC(C)(C)C)CC1
InChIInChI=1S/C18H34N4O2S/c1-14-17(15(2)21(6)19-14)25(23,24)20-16-8-7-11-22(12-9-16)13-10-18(3,4)5/h16,20H,7-13H2,1-6H3
InChIKeyDOWJGUXMTRTLPV-UHFFFAOYSA-N
MW370.56 g/mol
LogP2.61
Rot. Bonds5

About N-[1-(3,3-dimethylbutyl)azepan-4-yl]-1,3,5-trimethylpyrazole-4-sulfonamide

N-[1-(3,3-dimethylbutyl)azepan-4-yl]-1,3,5-trimethylpyrazole-4-sulfonamide (PubChem CID 70721972) has the molecular formula C18H34N4O2S and a molecular weight of 370.56 g/mol. Its IUPAC name is N-[1-(3,3-dimethylbutyl)azepan-4-yl]-1,3,5-trimethylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[1-(3,3-dimethylbutyl)azepan-4-yl]-1,3,5-trimethylpyrazole-4-sulfonamide
PubChem CID70721972
Molecular FormulaC18H34N4O2S
Molecular Weight370.56 g/mol
Exact Mass370.24
IUPAC NameN-[1-(3,3-dimethylbutyl)azepan-4-yl]-1,3,5-trimethylpyrazole-4-sulfonamide
SMILESCc1nn(C)c(C)c1S(=O)(=O)NC1CCCN(CCC(C)(C)C)CC1
InChIInChI=1S/C18H34N4O2S/c1-14-17(15(2)21(6)19-14)25(23,24)20-16-8-7-11-22(12-9-16)13-10-18(3,4)5/h16,20H,7-13H2,1-6H3
InChIKeyDOWJGUXMTRTLPV-UHFFFAOYSA-N
XLogP2.61
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.56
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[1-(3,3-dimethylbutyl)azepan-4-yl]-1,3,5-trimethylpyrazole-4-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,3-dimethylbutyl)azepan-4-yl]-1,3,5-trimethylpyrazole-4-sulfonamide?
The IUPAC name of N-[1-(3,3-dimethylbutyl)azepan-4-yl]-1,3,5-trimethylpyrazole-4-sulfonamide (CID 70721972) is N-[1-(3,3-dimethylbutyl)azepan-4-yl]-1,3,5-trimethylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[1-(3,3-dimethylbutyl)azepan-4-yl]-1,3,5-trimethylpyrazole-4-sulfonamide?
The canonical SMILES for N-[1-(3,3-dimethylbutyl)azepan-4-yl]-1,3,5-trimethylpyrazole-4-sulfonamide is Cc1nn(C)c(C)c1S(=O)(=O)NC1CCCN(CCC(C)(C)C)CC1.
What is the InChIKey of N-[1-(3,3-dimethylbutyl)azepan-4-yl]-1,3,5-trimethylpyrazole-4-sulfonamide?
The InChIKey is DOWJGUXMTRTLPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N4O2S/c1-14-17(15(2)21(6)19-14)25(23,24)20-16-8-7-11-22(12-9-16)13-10-18(3,4)5/h16,20H,7-13H2,1-6H3.
What are the key properties of N-[1-(3,3-dimethylbutyl)azepan-4-yl]-1,3,5-trimethylpyrazole-4-sulfonamide?
N-[1-(3,3-dimethylbutyl)azepan-4-yl]-1,3,5-trimethylpyrazole-4-sulfonamide has a molecular weight of 370.56 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,3-dimethylbutyl)azepan-4-yl]-1,3,5-trimethylpyrazole-4-sulfonamide is sourced from PubChem (CID 70721972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).