N-[[(1R,2S)-2-phenylcyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide

C20H22F3NO3S — CID 171593436

IUPACN-[[(1R,2S)-2-phenylcyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(NC[C@@H]1CCCC[C@@H]1c1ccccc1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H22F3NO3S/c21-20(22,23)27-17-10-12-18(13-11-17)28(25,26)24-14-16-8-4-5-9-19(16)15-6-2-1-3-7-15/h1-3,6-7,10-13,16,19,24H,4-5,8-9,14H2/t16-,19+/m0/s1
InChIKeyZQZXQGISQPQUBH-QFBILLFUSA-N
MW413.46 g/mol
LogP4.84
Rot. Bonds6

About N-[[(1R,2S)-2-phenylcyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide

N-[[(1R,2S)-2-phenylcyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 171593436) has the molecular formula C20H22F3NO3S and a molecular weight of 413.46 g/mol. Its IUPAC name is N-[[(1R,2S)-2-phenylcyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[[(1R,2S)-2-phenylcyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID171593436
Molecular FormulaC20H22F3NO3S
Molecular Weight413.46 g/mol
Exact Mass413.13
IUPAC NameN-[[(1R,2S)-2-phenylcyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(NC[C@@H]1CCCC[C@@H]1c1ccccc1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H22F3NO3S/c21-20(22,23)27-17-10-12-18(13-11-17)28(25,26)24-14-16-8-4-5-9-19(16)15-6-2-1-3-7-15/h1-3,6-7,10-13,16,19,24H,4-5,8-9,14H2/t16-,19+/m0/s1
InChIKeyZQZXQGISQPQUBH-QFBILLFUSA-N
XLogP4.84
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[(1R,2S)-2-phenylcyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[[(1R,2S)-2-phenylcyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide (CID 171593436) is N-[[(1R,2S)-2-phenylcyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[[(1R,2S)-2-phenylcyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[[(1R,2S)-2-phenylcyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide is O=S(=O)(NC[C@@H]1CCCC[C@@H]1c1ccccc1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[[(1R,2S)-2-phenylcyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is ZQZXQGISQPQUBH-QFBILLFUSA-N. The full InChI is InChI=1S/C20H22F3NO3S/c21-20(22,23)27-17-10-12-18(13-11-17)28(25,26)24-14-16-8-4-5-9-19(16)15-6-2-1-3-7-15/h1-3,6-7,10-13,16,19,24H,4-5,8-9,14H2/t16-,19+/m0/s1.
What are the key properties of N-[[(1R,2S)-2-phenylcyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide?
N-[[(1R,2S)-2-phenylcyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 413.46 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,2S)-2-phenylcyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 171593436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).