N-(2,4-dimethyl-6-nitrophenyl)-1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide

C18H24N2O5S — CID 23430867

IUPACN-(2,4-dimethyl-6-nitrophenyl)-1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
SMILESCc1cc(C)c(NS(=O)(=O)C[C@]23CC[C@@H](CC2=O)C3(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C18H24N2O5S/c1-11-7-12(2)16(14(8-11)20(22)23)19-26(24,25)10-18-6-5-13(9-15(18)21)17(18,3)4/h7-8,13,19H,5-6,9-10H2,1-4H3/t13-,18+/m0/s1
InChIKeyIWRLCVJXKVMDHF-SCLBCKFNSA-N
MW380.47 g/mol
LogP3.35
Rot. Bonds5

About N-(2,4-dimethyl-6-nitrophenyl)-1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide

N-(2,4-dimethyl-6-nitrophenyl)-1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide (PubChem CID 23430867) has the molecular formula C18H24N2O5S and a molecular weight of 380.47 g/mol. Its IUPAC name is N-(2,4-dimethyl-6-nitrophenyl)-1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide.

Molecular Properties

Compound NameN-(2,4-dimethyl-6-nitrophenyl)-1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
PubChem CID23430867
Molecular FormulaC18H24N2O5S
Molecular Weight380.47 g/mol
Exact Mass380.14
IUPAC NameN-(2,4-dimethyl-6-nitrophenyl)-1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
SMILESCc1cc(C)c(NS(=O)(=O)C[C@]23CC[C@@H](CC2=O)C3(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C18H24N2O5S/c1-11-7-12(2)16(14(8-11)20(22)23)19-26(24,25)10-18-6-5-13(9-15(18)21)17(18,3)4/h7-8,13,19H,5-6,9-10H2,1-4H3/t13-,18+/m0/s1
InChIKeyIWRLCVJXKVMDHF-SCLBCKFNSA-N
XLogP3.35
TPSA106.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-(2,4-dimethyl-6-nitrophenyl)-1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]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 N-(2,4-dimethyl-6-nitrophenyl)-1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide?
The IUPAC name of N-(2,4-dimethyl-6-nitrophenyl)-1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide (CID 23430867) is N-(2,4-dimethyl-6-nitrophenyl)-1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide.
What is the SMILES notation for N-(2,4-dimethyl-6-nitrophenyl)-1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide?
The canonical SMILES for N-(2,4-dimethyl-6-nitrophenyl)-1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide is Cc1cc(C)c(NS(=O)(=O)C[C@]23CC[C@@H](CC2=O)C3(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of N-(2,4-dimethyl-6-nitrophenyl)-1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide?
The InChIKey is IWRLCVJXKVMDHF-SCLBCKFNSA-N. The full InChI is InChI=1S/C18H24N2O5S/c1-11-7-12(2)16(14(8-11)20(22)23)19-26(24,25)10-18-6-5-13(9-15(18)21)17(18,3)4/h7-8,13,19H,5-6,9-10H2,1-4H3/t13-,18+/m0/s1.
What are the key properties of N-(2,4-dimethyl-6-nitrophenyl)-1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide?
N-(2,4-dimethyl-6-nitrophenyl)-1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide has a molecular weight of 380.47 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethyl-6-nitrophenyl)-1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide is sourced from PubChem (CID 23430867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).