2-[(2,3,4-trifluorophenyl)sulfonylamino]cyclohexane-1-carboxamide

C13H15F3N2O3S — CID 71854613

IUPAC2-[(2,3,4-trifluorophenyl)sulfonylamino]cyclohexane-1-carboxamide
SMILESNC(=O)C1CCCCC1NS(=O)(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C13H15F3N2O3S/c14-8-5-6-10(12(16)11(8)15)22(20,21)18-9-4-2-1-3-7(9)13(17)19/h5-7,9,18H,1-4H2,(H2,17,19)
InChIKeyPSMRDHSFLUORAM-UHFFFAOYSA-N
MW336.34 g/mol
LogP1.43
Rot. Bonds4

About 2-[(2,3,4-trifluorophenyl)sulfonylamino]cyclohexane-1-carboxamide

2-[(2,3,4-trifluorophenyl)sulfonylamino]cyclohexane-1-carboxamide (PubChem CID 71854613) has the molecular formula C13H15F3N2O3S and a molecular weight of 336.34 g/mol. Its IUPAC name is 2-[(2,3,4-trifluorophenyl)sulfonylamino]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name2-[(2,3,4-trifluorophenyl)sulfonylamino]cyclohexane-1-carboxamide
PubChem CID71854613
Molecular FormulaC13H15F3N2O3S
Molecular Weight336.34 g/mol
Exact Mass336.08
IUPAC Name2-[(2,3,4-trifluorophenyl)sulfonylamino]cyclohexane-1-carboxamide
SMILESNC(=O)C1CCCCC1NS(=O)(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C13H15F3N2O3S/c14-8-5-6-10(12(16)11(8)15)22(20,21)18-9-4-2-1-3-7(9)13(17)19/h5-7,9,18H,1-4H2,(H2,17,19)
InChIKeyPSMRDHSFLUORAM-UHFFFAOYSA-N
XLogP1.43
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 51.43
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

2-[(2,3-difluorophenyl)sulfonylamino]cyclopentane-1-carboxamide
CID 71997271
N-[(1R,2R)-2-aminocyclohexyl]-2,3,4-trifluorobenzenesulfonamide
CID 93453513
2,3,4-trifluoro-N-[2-(hydroxymethyl)cyclohexyl]benzenesulfonamide
CID 103858682
2-[(5-fluoro-2-methylphenyl)sulfonylamino]cyclopentane-1-carboxamide
CID 71871357
2-[(2,4-difluorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid
CID 64818000
trans-(1S,2S)-2-(naphthalen-1-ylsulfonylamino)cyclopentane-1-carboxamide
CID 97001353
2-[(4-bromo-2-fluorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid
CID 116527379
trans-(1R,2R)-2-(naphthalen-1-ylsulfonylamino)cyclopentane-1-carboxamide
CID 97001354
trans-(1S,2S)-2-[(5-bromo-2-methoxyphenyl)sulfonylamino]cyclohexane-1-carboxamide
CID 95789130
2-[(2-fluorophenyl)sulfonylamino]-N'-hydroxycyclopentane-1-carboximidamide
CID 76978995
2,3,4-trifluoro-N-[4-(methylamino)cyclohexyl]benzenesulfonamide
CID 79118102
trans-(1R,2R)-2-[(2-bromo-4,5-dimethoxyphenyl)sulfonylamino]cyclopentane-1-carboxamide
CID 96514771

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3,4-trifluorophenyl)sulfonylamino]cyclohexane-1-carboxamide?
The IUPAC name of 2-[(2,3,4-trifluorophenyl)sulfonylamino]cyclohexane-1-carboxamide (CID 71854613) is 2-[(2,3,4-trifluorophenyl)sulfonylamino]cyclohexane-1-carboxamide.
What is the SMILES notation for 2-[(2,3,4-trifluorophenyl)sulfonylamino]cyclohexane-1-carboxamide?
The canonical SMILES for 2-[(2,3,4-trifluorophenyl)sulfonylamino]cyclohexane-1-carboxamide is NC(=O)C1CCCCC1NS(=O)(=O)c1ccc(F)c(F)c1F.
What is the InChIKey of 2-[(2,3,4-trifluorophenyl)sulfonylamino]cyclohexane-1-carboxamide?
The InChIKey is PSMRDHSFLUORAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O3S/c14-8-5-6-10(12(16)11(8)15)22(20,21)18-9-4-2-1-3-7(9)13(17)19/h5-7,9,18H,1-4H2,(H2,17,19).
What are the key properties of 2-[(2,3,4-trifluorophenyl)sulfonylamino]cyclohexane-1-carboxamide?
2-[(2,3,4-trifluorophenyl)sulfonylamino]cyclohexane-1-carboxamide has a molecular weight of 336.34 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3,4-trifluorophenyl)sulfonylamino]cyclohexane-1-carboxamide is sourced from PubChem (CID 71854613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).