N-[2-(aminomethyl)cyclohexyl]-3,4,5-trifluorobenzenesulfonamide

C13H17F3N2O2S — CID 119986443

IUPACN-[2-(aminomethyl)cyclohexyl]-3,4,5-trifluorobenzenesulfonamide
SMILESNCC1CCCCC1NS(=O)(=O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C13H17F3N2O2S/c14-10-5-9(6-11(15)13(10)16)21(19,20)18-12-4-2-1-3-8(12)7-17/h5-6,8,12,18H,1-4,7,17H2
InChIKeyLNZNVRBQKAQNMQ-UHFFFAOYSA-N
MW322.35 g/mol
LogP1.90
Rot. Bonds4

About N-[2-(aminomethyl)cyclohexyl]-3,4,5-trifluorobenzenesulfonamide

N-[2-(aminomethyl)cyclohexyl]-3,4,5-trifluorobenzenesulfonamide (PubChem CID 119986443) has the molecular formula C13H17F3N2O2S and a molecular weight of 322.35 g/mol. Its IUPAC name is N-[2-(aminomethyl)cyclohexyl]-3,4,5-trifluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(aminomethyl)cyclohexyl]-3,4,5-trifluorobenzenesulfonamide
PubChem CID119986443
Molecular FormulaC13H17F3N2O2S
Molecular Weight322.35 g/mol
Exact Mass322.10
IUPAC NameN-[2-(aminomethyl)cyclohexyl]-3,4,5-trifluorobenzenesulfonamide
SMILESNCC1CCCCC1NS(=O)(=O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C13H17F3N2O2S/c14-10-5-9(6-11(15)13(10)16)21(19,20)18-12-4-2-1-3-8(12)7-17/h5-6,8,12,18H,1-4,7,17H2
InChIKeyLNZNVRBQKAQNMQ-UHFFFAOYSA-N
XLogP1.90
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-(aminomethyl)cyclohexyl]-3,5-difluorobenzenesulfonamide;hydrochloride
CID 119986072
N-[(1S,2S)-2-(aminomethyl)cyclopentyl]-3-fluoro-4-methylsulfonylbenzenesulfonamide
CID 124690616
N-[2-(aminomethyl)cyclohexyl]-3-fluoro-4-methyl-5-nitrobenzenesulfonamide;hydrochloride
CID 120711138
N-[2-(aminomethyl)cyclohexyl]-3-fluoro-4-(methanesulfonamido)benzenesulfonamide;hydrochloride
CID 119986255
N-[(1R,2R)-2-(aminomethyl)cyclohexyl]-3-fluoro-5-nitrobenzenesulfonamide
CID 99815993
N-[2-(aminomethyl)cyclohexyl]-4-chlorobenzenesulfonamide;hydrochloride
CID 119986050
N-[(1R,2S)-2-(aminomethyl)cyclopentyl]-2,4,6-trifluorobenzenesulfonamide
CID 129368623
N-[2-(aminomethyl)cyclohexyl]-4-chloro-2-fluorobenzenesulfonamide;hydrochloride
CID 119986269
N-[2-(aminomethyl)cyclopentyl]-2,4-difluorobenzenesulfonamide
CID 62955173
N-[2-(aminomethyl)cyclopentyl]-4-(difluoromethoxy)-3-fluorobenzenesulfonamide;hydrochloride
CID 120875272
N-[(1R,2R)-2-(aminomethyl)cyclopentyl]-2-fluorobenzenesulfonamide
CID 94903895
dimethyl 5-[[2-(aminomethyl)cyclohexyl]sulfamoyl]benzene-1,3-dicarboxylate;hydrochloride
CID 119986267

Frequently Asked Questions

What is the IUPAC name of N-[2-(aminomethyl)cyclohexyl]-3,4,5-trifluorobenzenesulfonamide?
The IUPAC name of N-[2-(aminomethyl)cyclohexyl]-3,4,5-trifluorobenzenesulfonamide (CID 119986443) is N-[2-(aminomethyl)cyclohexyl]-3,4,5-trifluorobenzenesulfonamide.
What is the SMILES notation for N-[2-(aminomethyl)cyclohexyl]-3,4,5-trifluorobenzenesulfonamide?
The canonical SMILES for N-[2-(aminomethyl)cyclohexyl]-3,4,5-trifluorobenzenesulfonamide is NCC1CCCCC1NS(=O)(=O)c1cc(F)c(F)c(F)c1.
What is the InChIKey of N-[2-(aminomethyl)cyclohexyl]-3,4,5-trifluorobenzenesulfonamide?
The InChIKey is LNZNVRBQKAQNMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O2S/c14-10-5-9(6-11(15)13(10)16)21(19,20)18-12-4-2-1-3-8(12)7-17/h5-6,8,12,18H,1-4,7,17H2.
What are the key properties of N-[2-(aminomethyl)cyclohexyl]-3,4,5-trifluorobenzenesulfonamide?
N-[2-(aminomethyl)cyclohexyl]-3,4,5-trifluorobenzenesulfonamide has a molecular weight of 322.35 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(aminomethyl)cyclohexyl]-3,4,5-trifluorobenzenesulfonamide is sourced from PubChem (CID 119986443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).