N-[2-(cycloheptylamino)ethyl]-2-fluoro-6-nitrobenzenesulfonamide

C15H22FN3O4S — CID 119987233

IUPACN-[2-(cycloheptylamino)ethyl]-2-fluoro-6-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cccc(F)c1S(=O)(=O)NCCNC1CCCCCC1
InChIInChI=1S/C15H22FN3O4S/c16-13-8-5-9-14(19(20)21)15(13)24(22,23)18-11-10-17-12-6-3-1-2-4-7-12/h5,8-9,12,17-18H,1-4,6-7,10-11H2
InChIKeyPRJROCKCHQFWQZ-UHFFFAOYSA-N
MW359.42 g/mol
LogP2.32
Rot. Bonds7

About N-[2-(cycloheptylamino)ethyl]-2-fluoro-6-nitrobenzenesulfonamide

N-[2-(cycloheptylamino)ethyl]-2-fluoro-6-nitrobenzenesulfonamide (PubChem CID 119987233) has the molecular formula C15H22FN3O4S and a molecular weight of 359.42 g/mol. Its IUPAC name is N-[2-(cycloheptylamino)ethyl]-2-fluoro-6-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(cycloheptylamino)ethyl]-2-fluoro-6-nitrobenzenesulfonamide
PubChem CID119987233
Molecular FormulaC15H22FN3O4S
Molecular Weight359.42 g/mol
Exact Mass359.13
IUPAC NameN-[2-(cycloheptylamino)ethyl]-2-fluoro-6-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cccc(F)c1S(=O)(=O)NCCNC1CCCCCC1
InChIInChI=1S/C15H22FN3O4S/c16-13-8-5-9-14(19(20)21)15(13)24(22,23)18-11-10-17-12-6-3-1-2-4-7-12/h5,8-9,12,17-18H,1-4,6-7,10-11H2
InChIKeyPRJROCKCHQFWQZ-UHFFFAOYSA-N
XLogP2.32
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-(2-aminoethyl)-2-fluoro-6-nitrobenzenesulfonamide
CID 86780511
2-fluoro-6-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzenesulfonamide;hydrochloride
CID 120723462
2-fluoro-6-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride
CID 119974313
N-[2-(cycloheptylamino)ethyl]-3-fluoro-4-methoxy-5-nitrobenzenesulfonamide;hydrochloride
CID 120711382
N-[2-(cyclopropylamino)ethyl]-2-methyl-3-nitrobenzenesulfonamide
CID 62664979
N-[2-(cycloheptylamino)ethyl]benzenesulfonamide
CID 78977968
N-[(1R,2S)-2-(aminomethyl)cyclohexyl]-2-fluoro-6-nitrobenzenesulfonamide
CID 99850284
2-fluoro-6-nitro-N-piperidin-4-ylbenzenesulfonamide
CID 119960637
N-[2-(2-nitrophenyl)ethyl]cyclooctanamine
CID 63063998
4-chloro-3-[2-(cyclohexylamino)ethylsulfamoyl]-5-nitrobenzoic acid
CID 54004449
1-(2-fluoro-6-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine;hydrochloride
CID 120714976
N-[3-(cyclohexylamino)propyl]-2-fluorobenzenesulfonamide
CID 2093654

Frequently Asked Questions

What is the IUPAC name of N-[2-(cycloheptylamino)ethyl]-2-fluoro-6-nitrobenzenesulfonamide?
The IUPAC name of N-[2-(cycloheptylamino)ethyl]-2-fluoro-6-nitrobenzenesulfonamide (CID 119987233) is N-[2-(cycloheptylamino)ethyl]-2-fluoro-6-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-(cycloheptylamino)ethyl]-2-fluoro-6-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-(cycloheptylamino)ethyl]-2-fluoro-6-nitrobenzenesulfonamide is O=[N+]([O-])c1cccc(F)c1S(=O)(=O)NCCNC1CCCCCC1.
What is the InChIKey of N-[2-(cycloheptylamino)ethyl]-2-fluoro-6-nitrobenzenesulfonamide?
The InChIKey is PRJROCKCHQFWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN3O4S/c16-13-8-5-9-14(19(20)21)15(13)24(22,23)18-11-10-17-12-6-3-1-2-4-7-12/h5,8-9,12,17-18H,1-4,6-7,10-11H2.
What are the key properties of N-[2-(cycloheptylamino)ethyl]-2-fluoro-6-nitrobenzenesulfonamide?
N-[2-(cycloheptylamino)ethyl]-2-fluoro-6-nitrobenzenesulfonamide has a molecular weight of 359.42 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cycloheptylamino)ethyl]-2-fluoro-6-nitrobenzenesulfonamide is sourced from PubChem (CID 119987233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).