N-[1-(aminomethyl)-2-methylcyclohexyl]-3-fluoro-2-nitrobenzenesulfonamide

C14H20FN3O4S — CID 120607231

IUPACN-[1-(aminomethyl)-2-methylcyclohexyl]-3-fluoro-2-nitrobenzenesulfonamide
SMILESCC1CCCCC1(CN)NS(=O)(=O)c1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C14H20FN3O4S/c1-10-5-2-3-8-14(10,9-16)17-23(21,22)12-7-4-6-11(15)13(12)18(19)20/h4,6-7,10,17H,2-3,5,8-9,16H2,1H3
InChIKeyVJTCWJVCWMLYMZ-UHFFFAOYSA-N
MW345.40 g/mol
LogP1.92
Rot. Bonds5

About N-[1-(aminomethyl)-2-methylcyclohexyl]-3-fluoro-2-nitrobenzenesulfonamide

N-[1-(aminomethyl)-2-methylcyclohexyl]-3-fluoro-2-nitrobenzenesulfonamide (PubChem CID 120607231) has the molecular formula C14H20FN3O4S and a molecular weight of 345.40 g/mol. Its IUPAC name is N-[1-(aminomethyl)-2-methylcyclohexyl]-3-fluoro-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(aminomethyl)-2-methylcyclohexyl]-3-fluoro-2-nitrobenzenesulfonamide
PubChem CID120607231
Molecular FormulaC14H20FN3O4S
Molecular Weight345.40 g/mol
Exact Mass345.12
IUPAC NameN-[1-(aminomethyl)-2-methylcyclohexyl]-3-fluoro-2-nitrobenzenesulfonamide
SMILESCC1CCCCC1(CN)NS(=O)(=O)c1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C14H20FN3O4S/c1-10-5-2-3-8-14(10,9-16)17-23(21,22)12-7-4-6-11(15)13(12)18(19)20/h4,6-7,10,17H,2-3,5,8-9,16H2,1H3
InChIKeyVJTCWJVCWMLYMZ-UHFFFAOYSA-N
XLogP1.92
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 51.92
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

N-[1-(aminomethyl)-2-methylcyclohexyl]-2-nitrobenzenesulfonamide
CID 120607134
N-[1-(aminomethyl)-2-methylcyclohexyl]-5-fluoro-2-methylbenzenesulfonamide
CID 115308803
N-[1-(aminomethyl)-2-methylcyclohexyl]-4-fluoro-3-methylbenzenesulfonamide;hydrochloride
CID 120607447
methyl 3-[[1-(aminomethyl)-2-methylcyclohexyl]sulfamoyl]-2-methylbenzoate
CID 120607450
N-[1-(aminomethyl)-2-methylcyclohexyl]-4-methylbenzenesulfonamide
CID 115308869
N-[1-(aminomethyl)-2-methylcyclohexyl]-3-methoxy-4-nitrobenzenesulfonamide
CID 120607272
N-[1-(aminomethyl)-2-methylcyclohexyl]-4-ethylbenzenesulfonamide;hydrochloride
CID 120607414
N-[3-(aminomethyl)pentan-3-yl]-3-fluoro-2-nitrobenzenesulfonamide
CID 115752420
4-[[1-(aminomethyl)-2-methylcyclohexyl]sulfamoyl]benzamide
CID 120607111
N-[(1-aminocycloheptyl)methyl]-3-fluoro-2-nitrobenzenesulfonamide;hydrochloride
CID 119998530
4-[[1-(aminomethyl)-2-methylcyclohexyl]sulfamoyl]-N-methylbenzamide
CID 120607207
N-[1-(aminomethyl)-2-methylcyclohexyl]-5-methylthiophene-2-sulfonamide;hydrochloride
CID 120607415

Frequently Asked Questions

What is the IUPAC name of N-[1-(aminomethyl)-2-methylcyclohexyl]-3-fluoro-2-nitrobenzenesulfonamide?
The IUPAC name of N-[1-(aminomethyl)-2-methylcyclohexyl]-3-fluoro-2-nitrobenzenesulfonamide (CID 120607231) is N-[1-(aminomethyl)-2-methylcyclohexyl]-3-fluoro-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[1-(aminomethyl)-2-methylcyclohexyl]-3-fluoro-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[1-(aminomethyl)-2-methylcyclohexyl]-3-fluoro-2-nitrobenzenesulfonamide is CC1CCCCC1(CN)NS(=O)(=O)c1cccc(F)c1[N+](=O)[O-].
What is the InChIKey of N-[1-(aminomethyl)-2-methylcyclohexyl]-3-fluoro-2-nitrobenzenesulfonamide?
The InChIKey is VJTCWJVCWMLYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3O4S/c1-10-5-2-3-8-14(10,9-16)17-23(21,22)12-7-4-6-11(15)13(12)18(19)20/h4,6-7,10,17H,2-3,5,8-9,16H2,1H3.
What are the key properties of N-[1-(aminomethyl)-2-methylcyclohexyl]-3-fluoro-2-nitrobenzenesulfonamide?
N-[1-(aminomethyl)-2-methylcyclohexyl]-3-fluoro-2-nitrobenzenesulfonamide has a molecular weight of 345.40 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(aminomethyl)-2-methylcyclohexyl]-3-fluoro-2-nitrobenzenesulfonamide is sourced from PubChem (CID 120607231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).