N-[2-(cycloheptylamino)ethyl]-3-fluoro-4-methoxy-5-nitrobenzenesulfonamide;hydrochloride

C16H25ClFN3O5S — CID 120711382

IUPACN-[2-(cycloheptylamino)ethyl]-3-fluoro-4-methoxy-5-nitrobenzenesulfonamide;hydrochloride
SMILESCOc1c(F)cc(S(=O)(=O)NCCNC2CCCCCC2)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C16H24FN3O5S.ClH/c1-25-16-14(17)10-13(11-15(16)20(21)22)26(23,24)19-9-8-18-12-6-4-2-3-5-7-12;/h10-12,18-19H,2-9H2,1H3;1H
InChIKeyZIOQVYWOQDJYTA-UHFFFAOYSA-N
MW425.91 g/mol
LogP2.76
Rot. Bonds8

About N-[2-(cycloheptylamino)ethyl]-3-fluoro-4-methoxy-5-nitrobenzenesulfonamide;hydrochloride

N-[2-(cycloheptylamino)ethyl]-3-fluoro-4-methoxy-5-nitrobenzenesulfonamide;hydrochloride (PubChem CID 120711382) has the molecular formula C16H25ClFN3O5S and a molecular weight of 425.91 g/mol. Its IUPAC name is N-[2-(cycloheptylamino)ethyl]-3-fluoro-4-methoxy-5-nitrobenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(cycloheptylamino)ethyl]-3-fluoro-4-methoxy-5-nitrobenzenesulfonamide;hydrochloride
PubChem CID120711382
Molecular FormulaC16H25ClFN3O5S
Molecular Weight425.91 g/mol
Exact Mass425.12
IUPAC NameN-[2-(cycloheptylamino)ethyl]-3-fluoro-4-methoxy-5-nitrobenzenesulfonamide;hydrochloride
SMILESCOc1c(F)cc(S(=O)(=O)NCCNC2CCCCCC2)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C16H24FN3O5S.ClH/c1-25-16-14(17)10-13(11-15(16)20(21)22)26(23,24)19-9-8-18-12-6-4-2-3-5-7-12;/h10-12,18-19H,2-9H2,1H3;1H
InChIKeyZIOQVYWOQDJYTA-UHFFFAOYSA-N
XLogP2.76
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.91
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-4-methoxy-5-nitro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride
CID 120706451
3-fluoro-4-methoxy-5-nitro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 120707908
N-[2-(cycloheptylamino)ethyl]-2-fluoro-6-nitrobenzenesulfonamide
CID 119987233
N-[2-(cyclopropylamino)ethyl]-3-fluoro-4-methylbenzenesulfonamide
CID 55100399
N-(1-amino-4-methylpentan-2-yl)-3-fluoro-4-methoxy-5-nitrobenzenesulfonamide;hydrochloride
CID 120710739
3-fluoro-4-methoxy-N-(3-methylpiperidin-4-yl)-5-nitrobenzenesulfonamide;hydrochloride
CID 120725233
1-[1-(3-fluoro-4-methoxy-5-nitrophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride
CID 120706561
N-[2-(cycloheptylamino)ethyl]benzenesulfonamide
CID 78977968
N-[2-(cycloheptylamino)ethyl]-3-methylsulfonylbenzenesulfonamide
CID 119987331
N-(2-aminoethyl)-3-fluoro-4-methyl-5-nitrobenzenesulfonamide;hydrochloride
CID 120706130
2-chloro-N-[2-(cycloheptylamino)ethyl]-4,5-dimethoxybenzenesulfonamide;hydrochloride
CID 120711359
4-chloro-3-[2-(cyclohexylamino)ethylsulfamoyl]-5-nitrobenzoic acid
CID 54004449

Frequently Asked Questions

What is the IUPAC name of N-[2-(cycloheptylamino)ethyl]-3-fluoro-4-methoxy-5-nitrobenzenesulfonamide;hydrochloride?
The IUPAC name of N-[2-(cycloheptylamino)ethyl]-3-fluoro-4-methoxy-5-nitrobenzenesulfonamide;hydrochloride (CID 120711382) is N-[2-(cycloheptylamino)ethyl]-3-fluoro-4-methoxy-5-nitrobenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[2-(cycloheptylamino)ethyl]-3-fluoro-4-methoxy-5-nitrobenzenesulfonamide;hydrochloride?
The canonical SMILES for N-[2-(cycloheptylamino)ethyl]-3-fluoro-4-methoxy-5-nitrobenzenesulfonamide;hydrochloride is COc1c(F)cc(S(=O)(=O)NCCNC2CCCCCC2)cc1[N+](=O)[O-].Cl.
What is the InChIKey of N-[2-(cycloheptylamino)ethyl]-3-fluoro-4-methoxy-5-nitrobenzenesulfonamide;hydrochloride?
The InChIKey is ZIOQVYWOQDJYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FN3O5S.ClH/c1-25-16-14(17)10-13(11-15(16)20(21)22)26(23,24)19-9-8-18-12-6-4-2-3-5-7-12;/h10-12,18-19H,2-9H2,1H3;1H.
What are the key properties of N-[2-(cycloheptylamino)ethyl]-3-fluoro-4-methoxy-5-nitrobenzenesulfonamide;hydrochloride?
N-[2-(cycloheptylamino)ethyl]-3-fluoro-4-methoxy-5-nitrobenzenesulfonamide;hydrochloride has a molecular weight of 425.91 g/mol, XLogP of 2.76, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cycloheptylamino)ethyl]-3-fluoro-4-methoxy-5-nitrobenzenesulfonamide;hydrochloride is sourced from PubChem (CID 120711382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).