N-[(1R,2R)-2-(hydroxymethyl)cycloheptyl]-2-(trifluoromethyl)benzenesulfonamide

C15H20F3NO3S — CID 97079898

IUPACN-[(1R,2R)-2-(hydroxymethyl)cycloheptyl]-2-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(N[C@@H]1CCCCC[C@H]1CO)c1ccccc1C(F)(F)F
InChIInChI=1S/C15H20F3NO3S/c16-15(17,18)12-7-4-5-9-14(12)23(21,22)19-13-8-3-1-2-6-11(13)10-20/h4-5,7,9,11,13,19-20H,1-3,6,8,10H2/t11-,13+/m0/s1
InChIKeyKLOHERXIXPHUFI-WCQYABFASA-N
MW351.39 g/mol
LogP2.92
Rot. Bonds4

About N-[(1R,2R)-2-(hydroxymethyl)cycloheptyl]-2-(trifluoromethyl)benzenesulfonamide

N-[(1R,2R)-2-(hydroxymethyl)cycloheptyl]-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 97079898) has the molecular formula C15H20F3NO3S and a molecular weight of 351.39 g/mol. Its IUPAC name is N-[(1R,2R)-2-(hydroxymethyl)cycloheptyl]-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(1R,2R)-2-(hydroxymethyl)cycloheptyl]-2-(trifluoromethyl)benzenesulfonamide
PubChem CID97079898
Molecular FormulaC15H20F3NO3S
Molecular Weight351.39 g/mol
Exact Mass351.11
IUPAC NameN-[(1R,2R)-2-(hydroxymethyl)cycloheptyl]-2-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(N[C@@H]1CCCCC[C@H]1CO)c1ccccc1C(F)(F)F
InChIInChI=1S/C15H20F3NO3S/c16-15(17,18)12-7-4-5-9-14(12)23(21,22)19-13-8-3-1-2-6-11(13)10-20/h4-5,7,9,11,13,19-20H,1-3,6,8,10H2/t11-,13+/m0/s1
InChIKeyKLOHERXIXPHUFI-WCQYABFASA-N
XLogP2.92
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.39
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(aminomethyl)cyclopentyl]-2-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 119985718
N-[(1S,2S)-2-hydroxycyclohexyl]-2-(trifluoromethyl)benzenesulfonamide
CID 104953174
2-bromo-N-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]benzenesulfonamide
CID 90314044
2-fluoro-N-[2-(hydroxymethyl)cyclopentyl]benzenesulfonamide
CID 103836039
methyl 2-[[2-(hydroxymethyl)cyclopentyl]sulfamoyl]benzoate
CID 103836080
2,3,4-trifluoro-N-[2-(hydroxymethyl)cyclohexyl]benzenesulfonamide
CID 103858682
3-chloro-2-fluoro-N-[2-(hydroxymethyl)cyclopentyl]benzenesulfonamide
CID 103836072
N-[(2-bromocyclopentyl)methyl]-2-(trifluoromethyl)benzenesulfonamide
CID 114293669
2-chloro-5-fluoro-N-[2-(hydroxymethyl)cyclohexyl]benzenesulfonamide
CID 103815165
4-amino-N-[2-(hydroxymethyl)cyclohexyl]-2-methylbenzenesulfonamide
CID 106358885
2-amino-N-[2-(hydroxymethyl)cyclohexyl]-4-methylbenzenesulfonamide
CID 106358830
2-[[2-(hydroxymethyl)cyclopentyl]amino]-N-methylbenzenesulfonamide
CID 106362109

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-(hydroxymethyl)cycloheptyl]-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[(1R,2R)-2-(hydroxymethyl)cycloheptyl]-2-(trifluoromethyl)benzenesulfonamide (CID 97079898) is N-[(1R,2R)-2-(hydroxymethyl)cycloheptyl]-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[(1R,2R)-2-(hydroxymethyl)cycloheptyl]-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[(1R,2R)-2-(hydroxymethyl)cycloheptyl]-2-(trifluoromethyl)benzenesulfonamide is O=S(=O)(N[C@@H]1CCCCC[C@H]1CO)c1ccccc1C(F)(F)F.
What is the InChIKey of N-[(1R,2R)-2-(hydroxymethyl)cycloheptyl]-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is KLOHERXIXPHUFI-WCQYABFASA-N. The full InChI is InChI=1S/C15H20F3NO3S/c16-15(17,18)12-7-4-5-9-14(12)23(21,22)19-13-8-3-1-2-6-11(13)10-20/h4-5,7,9,11,13,19-20H,1-3,6,8,10H2/t11-,13+/m0/s1.
What are the key properties of N-[(1R,2R)-2-(hydroxymethyl)cycloheptyl]-2-(trifluoromethyl)benzenesulfonamide?
N-[(1R,2R)-2-(hydroxymethyl)cycloheptyl]-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 351.39 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-2-(hydroxymethyl)cycloheptyl]-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 97079898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).