1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]methanesulfonamide

C20H26N4O3S — CID 75414493

IUPAC1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]methanesulfonamide
SMILESCCn1cnnc1-c1cccc(NS(=O)(=O)CC23CCC(CC2=O)C3(C)C)c1
InChIInChI=1S/C20H26N4O3S/c1-4-24-13-21-22-18(24)14-6-5-7-16(10-14)23-28(26,27)12-20-9-8-15(11-17(20)25)19(20,2)3/h5-7,10,13,15,23H,4,8-9,11-12H2,1-3H3
InChIKeyBRTLJOKNILZDCL-UHFFFAOYSA-N
MW402.52 g/mol
LogP3.10
Rot. Bonds6

About 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]methanesulfonamide

1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]methanesulfonamide (PubChem CID 75414493) has the molecular formula C20H26N4O3S and a molecular weight of 402.52 g/mol. Its IUPAC name is 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]methanesulfonamide.

Molecular Properties

Compound Name1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]methanesulfonamide
PubChem CID75414493
Molecular FormulaC20H26N4O3S
Molecular Weight402.52 g/mol
Exact Mass402.17
IUPAC Name1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]methanesulfonamide
SMILESCCn1cnnc1-c1cccc(NS(=O)(=O)CC23CCC(CC2=O)C3(C)C)c1
InChIInChI=1S/C20H26N4O3S/c1-4-24-13-21-22-18(24)14-6-5-7-16(10-14)23-28(26,27)12-20-9-8-15(11-17(20)25)19(20,2)3/h5-7,10,13,15,23H,4,8-9,11-12H2,1-3H3
InChIKeyBRTLJOKNILZDCL-UHFFFAOYSA-N
XLogP3.10
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]methanesulfonamide 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 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]methanesulfonamide?
The IUPAC name of 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]methanesulfonamide (CID 75414493) is 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]methanesulfonamide.
What is the SMILES notation for 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]methanesulfonamide?
The canonical SMILES for 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]methanesulfonamide is CCn1cnnc1-c1cccc(NS(=O)(=O)CC23CCC(CC2=O)C3(C)C)c1.
What is the InChIKey of 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]methanesulfonamide?
The InChIKey is BRTLJOKNILZDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3S/c1-4-24-13-21-22-18(24)14-6-5-7-16(10-14)23-28(26,27)12-20-9-8-15(11-17(20)25)19(20,2)3/h5-7,10,13,15,23H,4,8-9,11-12H2,1-3H3.
What are the key properties of 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]methanesulfonamide?
1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]methanesulfonamide has a molecular weight of 402.52 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]methanesulfonamide is sourced from PubChem (CID 75414493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).