N-[(1-aminocycloheptyl)methyl]-4-methyl-3-nitrobenzenesulfonamide

C15H23N3O4S — CID 119998649

IUPACN-[(1-aminocycloheptyl)methyl]-4-methyl-3-nitrobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC2(N)CCCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H23N3O4S/c1-12-6-7-13(10-14(12)18(19)20)23(21,22)17-11-15(16)8-4-2-3-5-9-15/h6-7,10,17H,2-5,8-9,11,16H2,1H3
InChIKeySVIZDEHNENFUFU-UHFFFAOYSA-N
MW341.43 g/mol
LogP2.23
Rot. Bonds5

About N-[(1-aminocycloheptyl)methyl]-4-methyl-3-nitrobenzenesulfonamide

N-[(1-aminocycloheptyl)methyl]-4-methyl-3-nitrobenzenesulfonamide (PubChem CID 119998649) has the molecular formula C15H23N3O4S and a molecular weight of 341.43 g/mol. Its IUPAC name is N-[(1-aminocycloheptyl)methyl]-4-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(1-aminocycloheptyl)methyl]-4-methyl-3-nitrobenzenesulfonamide
PubChem CID119998649
Molecular FormulaC15H23N3O4S
Molecular Weight341.43 g/mol
Exact Mass341.14
IUPAC NameN-[(1-aminocycloheptyl)methyl]-4-methyl-3-nitrobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC2(N)CCCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H23N3O4S/c1-12-6-7-13(10-14(12)18(19)20)23(21,22)17-11-15(16)8-4-2-3-5-9-15/h6-7,10,17H,2-5,8-9,11,16H2,1H3
InChIKeySVIZDEHNENFUFU-UHFFFAOYSA-N
XLogP2.23
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 52.23
H-Bond Donors ≤ 52
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-[(1-aminocycloheptyl)methyl]-4-methyl-3-nitrobenzenesulfonamide 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-[(1-aminocycloheptyl)methyl]-3,4-dimethylbenzenesulfonamide
CID 43598256
N-[(1-aminocycloheptyl)methyl]-2-methyl-6-nitrobenzenesulfonamide
CID 119998681
N-[(1-aminocyclohexyl)methyl]-2-methyl-5-nitrobenzenesulfonamide
CID 119958870
4-N-[(1-aminocycloheptyl)methyl]-1-N,2-dimethylbenzene-1,4-disulfonamide
CID 120875665
N-[(1-aminocyclohexyl)methyl]-4-methylbenzenesulfonamide;hydrochloride
CID 71757234
N-(2-amino-2-methylpropyl)-4-methyl-3-nitrobenzenesulfonamide;hydrochloride
CID 119988333
N-[(1-aminocyclohexyl)methyl]-2,3-dimethyl-5-nitrobenzenesulfonamide;hydrochloride
CID 119958724
N-[(1-aminocycloheptyl)methyl]-3,5-dimethylbenzenesulfonamide
CID 60776396
N-[1-(hydroxymethyl)cyclopentyl]-4-methyl-3-nitrobenzenesulfonamide
CID 62522303
N-[(1-aminocyclohexyl)methyl]-3,4-difluorobenzenesulfonamide
CID 43598226
N-[(1-aminocyclohexyl)methyl]-4-methyl-3-nitrobenzamide;hydrochloride
CID 119404442
4-methyl-3-nitro-N-(3-piperidin-1-ylpropyl)benzenesulfonamide
CID 8824055

Frequently Asked Questions

What is the IUPAC name of N-[(1-aminocycloheptyl)methyl]-4-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of N-[(1-aminocycloheptyl)methyl]-4-methyl-3-nitrobenzenesulfonamide (CID 119998649) is N-[(1-aminocycloheptyl)methyl]-4-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(1-aminocycloheptyl)methyl]-4-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[(1-aminocycloheptyl)methyl]-4-methyl-3-nitrobenzenesulfonamide is Cc1ccc(S(=O)(=O)NCC2(N)CCCCCC2)cc1[N+](=O)[O-].
What is the InChIKey of N-[(1-aminocycloheptyl)methyl]-4-methyl-3-nitrobenzenesulfonamide?
The InChIKey is SVIZDEHNENFUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O4S/c1-12-6-7-13(10-14(12)18(19)20)23(21,22)17-11-15(16)8-4-2-3-5-9-15/h6-7,10,17H,2-5,8-9,11,16H2,1H3.
What are the key properties of N-[(1-aminocycloheptyl)methyl]-4-methyl-3-nitrobenzenesulfonamide?
N-[(1-aminocycloheptyl)methyl]-4-methyl-3-nitrobenzenesulfonamide has a molecular weight of 341.43 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-aminocycloheptyl)methyl]-4-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 119998649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).