N-[(1-aminocycloheptyl)methyl]-2-methyl-6-nitrobenzenesulfonamide

C15H23N3O4S — CID 119998681

IUPACN-[(1-aminocycloheptyl)methyl]-2-methyl-6-nitrobenzenesulfonamide
SMILESCc1cccc([N+](=O)[O-])c1S(=O)(=O)NCC1(N)CCCCCC1
InChIInChI=1S/C15H23N3O4S/c1-12-7-6-8-13(18(19)20)14(12)23(21,22)17-11-15(16)9-4-2-3-5-10-15/h6-8,17H,2-5,9-11,16H2,1H3
InChIKeyDMFOJZXMIMSRDF-UHFFFAOYSA-N
MW341.43 g/mol
LogP2.23
Rot. Bonds5

About N-[(1-aminocycloheptyl)methyl]-2-methyl-6-nitrobenzenesulfonamide

N-[(1-aminocycloheptyl)methyl]-2-methyl-6-nitrobenzenesulfonamide (PubChem CID 119998681) has the molecular formula C15H23N3O4S and a molecular weight of 341.43 g/mol. Its IUPAC name is N-[(1-aminocycloheptyl)methyl]-2-methyl-6-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(1-aminocycloheptyl)methyl]-2-methyl-6-nitrobenzenesulfonamide
PubChem CID119998681
Molecular FormulaC15H23N3O4S
Molecular Weight341.43 g/mol
Exact Mass341.14
IUPAC NameN-[(1-aminocycloheptyl)methyl]-2-methyl-6-nitrobenzenesulfonamide
SMILESCc1cccc([N+](=O)[O-])c1S(=O)(=O)NCC1(N)CCCCCC1
InChIInChI=1S/C15H23N3O4S/c1-12-7-6-8-13(18(19)20)14(12)23(21,22)17-11-15(16)9-4-2-3-5-10-15/h6-8,17H,2-5,9-11,16H2,1H3
InChIKeyDMFOJZXMIMSRDF-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'}

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Related Compounds

2-methyl-6-nitro-N-[(1-phenylcyclobutyl)methyl]benzenesulfonamide
CID 55904016
N-[(1-aminocycloheptyl)methyl]-4-methyl-3-nitrobenzenesulfonamide
CID 119998649
1-[[(2-methyl-6-nitrophenyl)sulfonylamino]methyl]cyclopropane-1-carboxylic acid
CID 115450102
N-[1-(aminomethyl)cyclopentyl]-2-methyl-6-nitrobenzenesulfonamide
CID 63888405
N-[(1-aminocyclohexyl)methyl]-2-methyl-5-nitrobenzenesulfonamide
CID 119958870
N-[(1-aminocyclobutyl)methyl]-2-methyl-6-nitroaniline
CID 103353989
N-[(1-aminocycloheptyl)methyl]-2-methylbenzenesulfonamide;hydrochloride
CID 119998536
N-(3-aminopropyl)-2-methyl-6-nitrobenzenesulfonamide;hydrochloride
CID 119962275
N-(4-aminobutyl)-2-methyl-6-nitrobenzenesulfonamide
CID 60895053
N,2-dimethyl-6-nitrobenzenesulfonamide
CID 43446418
N-[(1-aminocycloheptyl)methyl]-3-fluoro-2-nitrobenzenesulfonamide;hydrochloride
CID 119998530
N-[(1-aminocyclohexyl)methyl]-2,3-dimethyl-5-nitrobenzenesulfonamide;hydrochloride
CID 119958724

Frequently Asked Questions

What is the IUPAC name of N-[(1-aminocycloheptyl)methyl]-2-methyl-6-nitrobenzenesulfonamide?
The IUPAC name of N-[(1-aminocycloheptyl)methyl]-2-methyl-6-nitrobenzenesulfonamide (CID 119998681) is N-[(1-aminocycloheptyl)methyl]-2-methyl-6-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(1-aminocycloheptyl)methyl]-2-methyl-6-nitrobenzenesulfonamide?
The canonical SMILES for N-[(1-aminocycloheptyl)methyl]-2-methyl-6-nitrobenzenesulfonamide is Cc1cccc([N+](=O)[O-])c1S(=O)(=O)NCC1(N)CCCCCC1.
What is the InChIKey of N-[(1-aminocycloheptyl)methyl]-2-methyl-6-nitrobenzenesulfonamide?
The InChIKey is DMFOJZXMIMSRDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O4S/c1-12-7-6-8-13(18(19)20)14(12)23(21,22)17-11-15(16)9-4-2-3-5-10-15/h6-8,17H,2-5,9-11,16H2,1H3.
What are the key properties of N-[(1-aminocycloheptyl)methyl]-2-methyl-6-nitrobenzenesulfonamide?
N-[(1-aminocycloheptyl)methyl]-2-methyl-6-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]-2-methyl-6-nitrobenzenesulfonamide is sourced from PubChem (CID 119998681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).