N-[(1-aminocycloheptyl)methyl]-3-fluoro-2-nitrobenzenesulfonamide;hydrochloride

C14H21ClFN3O4S — CID 119998530

IUPACN-[(1-aminocycloheptyl)methyl]-3-fluoro-2-nitrobenzenesulfonamide;hydrochloride
SMILESCl.NC1(CNS(=O)(=O)c2cccc(F)c2[N+](=O)[O-])CCCCCC1
InChIInChI=1S/C14H20FN3O4S.ClH/c15-11-6-5-7-12(13(11)18(19)20)23(21,22)17-10-14(16)8-3-1-2-4-9-14;/h5-7,17H,1-4,8-10,16H2;1H
InChIKeyUWIBCUUSLFFMLG-UHFFFAOYSA-N
MW381.86 g/mol
LogP2.49
Rot. Bonds5

About N-[(1-aminocycloheptyl)methyl]-3-fluoro-2-nitrobenzenesulfonamide;hydrochloride

N-[(1-aminocycloheptyl)methyl]-3-fluoro-2-nitrobenzenesulfonamide;hydrochloride (PubChem CID 119998530) has the molecular formula C14H21ClFN3O4S and a molecular weight of 381.86 g/mol. Its IUPAC name is N-[(1-aminocycloheptyl)methyl]-3-fluoro-2-nitrobenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[(1-aminocycloheptyl)methyl]-3-fluoro-2-nitrobenzenesulfonamide;hydrochloride
PubChem CID119998530
Molecular FormulaC14H21ClFN3O4S
Molecular Weight381.86 g/mol
Exact Mass381.09
IUPAC NameN-[(1-aminocycloheptyl)methyl]-3-fluoro-2-nitrobenzenesulfonamide;hydrochloride
SMILESCl.NC1(CNS(=O)(=O)c2cccc(F)c2[N+](=O)[O-])CCCCCC1
InChIInChI=1S/C14H20FN3O4S.ClH/c15-11-6-5-7-12(13(11)18(19)20)23(21,22)17-10-14(16)8-3-1-2-4-9-14;/h5-7,17H,1-4,8-10,16H2;1H
InChIKeyUWIBCUUSLFFMLG-UHFFFAOYSA-N
XLogP2.49
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.86
LogP ≤ 52.49
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

3-fluoro-N-[(1-methylsulfanylcyclopropyl)methyl]-2-nitrobenzenesulfonamide
CID 107270988
N-[(1-aminocyclohexyl)methyl]-2,4-difluorobenzenesulfonamide;hydrochloride
CID 119958843
N-[(1-aminocycloheptyl)methyl]-2-fluoro-5-methylbenzenesulfonamide;hydrochloride
CID 119998528
N-[(1-aminocycloheptyl)methyl]-2-methylbenzenesulfonamide;hydrochloride
CID 119998536
N-[(1-aminocyclohexyl)methyl]-4-fluorobenzenesulfonamide;hydrochloride
CID 119958872
3-fluoro-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-2-nitrobenzenesulfonamide
CID 120896281
N-[(1-aminocyclohexyl)methyl]-2,3-dimethyl-5-nitrobenzenesulfonamide;hydrochloride
CID 119958724
N-[(1-aminocycloheptyl)methyl]-2-methyl-6-nitrobenzenesulfonamide
CID 119998681
N-[(1-aminocyclohexyl)methyl]-2-methyl-5-nitrobenzenesulfonamide
CID 119958870
N-[(1-aminocyclobutyl)methyl]-3-chloro-2-fluorobenzenesulfonamide
CID 113411801
N-[(1-aminocyclohexyl)methyl]-3-fluorobenzenesulfonamide;hydrochloride
CID 119958904
N-[(1-aminocyclohexyl)methyl]-3,4-difluorobenzenesulfonamide
CID 43598226

Frequently Asked Questions

What is the IUPAC name of N-[(1-aminocycloheptyl)methyl]-3-fluoro-2-nitrobenzenesulfonamide;hydrochloride?
The IUPAC name of N-[(1-aminocycloheptyl)methyl]-3-fluoro-2-nitrobenzenesulfonamide;hydrochloride (CID 119998530) is N-[(1-aminocycloheptyl)methyl]-3-fluoro-2-nitrobenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[(1-aminocycloheptyl)methyl]-3-fluoro-2-nitrobenzenesulfonamide;hydrochloride?
The canonical SMILES for N-[(1-aminocycloheptyl)methyl]-3-fluoro-2-nitrobenzenesulfonamide;hydrochloride is Cl.NC1(CNS(=O)(=O)c2cccc(F)c2[N+](=O)[O-])CCCCCC1.
What is the InChIKey of N-[(1-aminocycloheptyl)methyl]-3-fluoro-2-nitrobenzenesulfonamide;hydrochloride?
The InChIKey is UWIBCUUSLFFMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3O4S.ClH/c15-11-6-5-7-12(13(11)18(19)20)23(21,22)17-10-14(16)8-3-1-2-4-9-14;/h5-7,17H,1-4,8-10,16H2;1H.
What are the key properties of N-[(1-aminocycloheptyl)methyl]-3-fluoro-2-nitrobenzenesulfonamide;hydrochloride?
N-[(1-aminocycloheptyl)methyl]-3-fluoro-2-nitrobenzenesulfonamide;hydrochloride has a molecular weight of 381.86 g/mol, XLogP of 2.49, 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]-3-fluoro-2-nitrobenzenesulfonamide;hydrochloride is sourced from PubChem (CID 119998530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).