N-[(E)-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]-1-(4-nitrophenyl)methanesulfonamide

C17H21N3O4S — CID 75364517

IUPACN-[(E)-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]-1-(4-nitrophenyl)methanesulfonamide
SMILESCC1(C)C2CC=C(/C=N/NS(=O)(=O)Cc3ccc([N+](=O)[O-])cc3)C1C2
InChIInChI=1S/C17H21N3O4S/c1-17(2)14-6-5-13(16(17)9-14)10-18-19-25(23,24)11-12-3-7-15(8-4-12)20(21)22/h3-5,7-8,10,14,16,19H,6,9,11H2,1-2H3/b18-10+
InChIKeyPZKGNMPLKFLOCC-VCHYOVAHSA-N
MW363.44 g/mol
LogP2.99
Rot. Bonds6

About N-[(E)-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]-1-(4-nitrophenyl)methanesulfonamide

N-[(E)-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]-1-(4-nitrophenyl)methanesulfonamide (PubChem CID 75364517) has the molecular formula C17H21N3O4S and a molecular weight of 363.44 g/mol. Its IUPAC name is N-[(E)-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]-1-(4-nitrophenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[(E)-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]-1-(4-nitrophenyl)methanesulfonamide
PubChem CID75364517
Molecular FormulaC17H21N3O4S
Molecular Weight363.44 g/mol
Exact Mass363.13
IUPAC NameN-[(E)-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]-1-(4-nitrophenyl)methanesulfonamide
SMILESCC1(C)C2CC=C(/C=N/NS(=O)(=O)Cc3ccc([N+](=O)[O-])cc3)C1C2
InChIInChI=1S/C17H21N3O4S/c1-17(2)14-6-5-13(16(17)9-14)10-18-19-25(23,24)11-12-3-7-15(8-4-12)20(21)22/h3-5,7-8,10,14,16,19H,6,9,11H2,1-2H3/b18-10+
InChIKeyPZKGNMPLKFLOCC-VCHYOVAHSA-N
XLogP2.99
TPSA101.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(E)-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]-1-(4-nitrophenyl)methanesulfonamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide
CID 4124626
N-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-2,4-dinitroaniline
CID 129449658
N-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-3-nitroaniline
CID 129434299
N-[(Z)-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-3-nitroaniline
CID 11912626
N-[(E)-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 166435198
6-[2-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylidene]hydrazinyl]pyridine-3-sulfonamide
CID 129432077
N-(2-aminocyclopropyl)-1-(4-nitrophenyl)methanesulfonamide
CID 43596906
N-[(Z)-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]cyclopropanecarboxamide
CID 11919594
2-[[4-[(2Z)-2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid
CID 26057808
ethyl N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]carbamate
CID 4671305
3-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]-N-(2-nitrophenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine
CID 23912543
N-[(Z)-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]pyridine-4-carboxamide
CID 98390251

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]-1-(4-nitrophenyl)methanesulfonamide?
The IUPAC name of N-[(E)-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]-1-(4-nitrophenyl)methanesulfonamide (CID 75364517) is N-[(E)-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]-1-(4-nitrophenyl)methanesulfonamide.
What is the SMILES notation for N-[(E)-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]-1-(4-nitrophenyl)methanesulfonamide?
The canonical SMILES for N-[(E)-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]-1-(4-nitrophenyl)methanesulfonamide is CC1(C)C2CC=C(/C=N/NS(=O)(=O)Cc3ccc([N+](=O)[O-])cc3)C1C2.
What is the InChIKey of N-[(E)-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]-1-(4-nitrophenyl)methanesulfonamide?
The InChIKey is PZKGNMPLKFLOCC-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H21N3O4S/c1-17(2)14-6-5-13(16(17)9-14)10-18-19-25(23,24)11-12-3-7-15(8-4-12)20(21)22/h3-5,7-8,10,14,16,19H,6,9,11H2,1-2H3/b18-10+.
What are the key properties of N-[(E)-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]-1-(4-nitrophenyl)methanesulfonamide?
N-[(E)-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]-1-(4-nitrophenyl)methanesulfonamide has a molecular weight of 363.44 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]-1-(4-nitrophenyl)methanesulfonamide is sourced from PubChem (CID 75364517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).