N-(1-amino-4-methylpentan-2-yl)-3,4,5-trifluorobenzenesulfonamide

C12H17F3N2O2S — CID 119983411

IUPACN-(1-amino-4-methylpentan-2-yl)-3,4,5-trifluorobenzenesulfonamide
SMILESCC(C)CC(CN)NS(=O)(=O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C12H17F3N2O2S/c1-7(2)3-8(6-16)17-20(18,19)9-4-10(13)12(15)11(14)5-9/h4-5,7-8,17H,3,6,16H2,1-2H3
InChIKeyCKPNENJXSRUCSH-UHFFFAOYSA-N
MW310.34 g/mol
LogP1.76
Rot. Bonds6

About N-(1-amino-4-methylpentan-2-yl)-3,4,5-trifluorobenzenesulfonamide

N-(1-amino-4-methylpentan-2-yl)-3,4,5-trifluorobenzenesulfonamide (PubChem CID 119983411) has the molecular formula C12H17F3N2O2S and a molecular weight of 310.34 g/mol. Its IUPAC name is N-(1-amino-4-methylpentan-2-yl)-3,4,5-trifluorobenzenesulfonamide.

Molecular Properties

Compound NameN-(1-amino-4-methylpentan-2-yl)-3,4,5-trifluorobenzenesulfonamide
PubChem CID119983411
Molecular FormulaC12H17F3N2O2S
Molecular Weight310.34 g/mol
Exact Mass310.10
IUPAC NameN-(1-amino-4-methylpentan-2-yl)-3,4,5-trifluorobenzenesulfonamide
SMILESCC(C)CC(CN)NS(=O)(=O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C12H17F3N2O2S/c1-7(2)3-8(6-16)17-20(18,19)9-4-10(13)12(15)11(14)5-9/h4-5,7-8,17H,3,6,16H2,1-2H3
InChIKeyCKPNENJXSRUCSH-UHFFFAOYSA-N
XLogP1.76
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 51.76
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-(1-amino-4-methylpentan-2-yl)-3-fluoro-5-methylbenzenesulfonamide
CID 119983418
N-(1-amino-4-methylpentan-2-yl)-3-fluoro-4-(methanesulfonamido)benzenesulfonamide
CID 119983247
N-(1-amino-4-methylpentan-2-yl)-3-fluoro-4-methoxy-5-nitrobenzenesulfonamide;hydrochloride
CID 120710739
N-(1-amino-4-methylpentan-2-yl)-4-bromobenzenesulfonamide
CID 63887954
N-(1-amino-4-methylpentan-2-yl)-2-fluorobenzenesulfonamide;hydrochloride
CID 119983189
N-(1-amino-4-methylpentan-2-yl)-2,4-dichloro-3-fluorobenzenesulfonamide
CID 103089008
N-(1-amino-4-methylpentan-2-yl)-2,4-dichlorobenzenesulfonamide;hydrochloride
CID 120710662
N-(1-amino-4-methylpentan-2-yl)-4-fluoro-2-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 119983219
N-(1-amino-4-methylpentan-2-yl)-3-ethylbenzenesulfonamide;hydrochloride
CID 119983421
N-(1-amino-4-methylpentan-2-yl)-4-bromo-3-methylbenzenesulfonamide;hydrochloride
CID 119983139
N-(1-amino-4-methylpentan-2-yl)-3-chloro-2-fluorobenzenesulfonamide;hydrochloride
CID 119983149
N-(1-amino-4-methylpentan-2-yl)pyridine-3-sulfonamide
CID 63767546

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-4-methylpentan-2-yl)-3,4,5-trifluorobenzenesulfonamide?
The IUPAC name of N-(1-amino-4-methylpentan-2-yl)-3,4,5-trifluorobenzenesulfonamide (CID 119983411) is N-(1-amino-4-methylpentan-2-yl)-3,4,5-trifluorobenzenesulfonamide.
What is the SMILES notation for N-(1-amino-4-methylpentan-2-yl)-3,4,5-trifluorobenzenesulfonamide?
The canonical SMILES for N-(1-amino-4-methylpentan-2-yl)-3,4,5-trifluorobenzenesulfonamide is CC(C)CC(CN)NS(=O)(=O)c1cc(F)c(F)c(F)c1.
What is the InChIKey of N-(1-amino-4-methylpentan-2-yl)-3,4,5-trifluorobenzenesulfonamide?
The InChIKey is CKPNENJXSRUCSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O2S/c1-7(2)3-8(6-16)17-20(18,19)9-4-10(13)12(15)11(14)5-9/h4-5,7-8,17H,3,6,16H2,1-2H3.
What are the key properties of N-(1-amino-4-methylpentan-2-yl)-3,4,5-trifluorobenzenesulfonamide?
N-(1-amino-4-methylpentan-2-yl)-3,4,5-trifluorobenzenesulfonamide has a molecular weight of 310.34 g/mol, XLogP of 1.76, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-4-methylpentan-2-yl)-3,4,5-trifluorobenzenesulfonamide is sourced from PubChem (CID 119983411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).