N-[2-(azepan-1-yl)-2-(2-methoxyphenyl)ethyl]-4-(trifluoromethyl)benzenesulfonamide

C22H27F3N2O3S — CID 46919788

IUPACN-[2-(azepan-1-yl)-2-(2-methoxyphenyl)ethyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCOc1ccccc1C(CNS(=O)(=O)c1ccc(C(F)(F)F)cc1)N1CCCCCC1
InChIInChI=1S/C22H27F3N2O3S/c1-30-21-9-5-4-8-19(21)20(27-14-6-2-3-7-15-27)16-26-31(28,29)18-12-10-17(11-13-18)22(23,24)25/h4-5,8-13,20,26H,2-3,6-7,14-16H2,1H3
InChIKeyLFCORQOTXGPVGG-UHFFFAOYSA-N
MW456.53 g/mol
LogP4.61
Rot. Bonds7

About N-[2-(azepan-1-yl)-2-(2-methoxyphenyl)ethyl]-4-(trifluoromethyl)benzenesulfonamide

N-[2-(azepan-1-yl)-2-(2-methoxyphenyl)ethyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 46919788) has the molecular formula C22H27F3N2O3S and a molecular weight of 456.53 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)-2-(2-methoxyphenyl)ethyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)-2-(2-methoxyphenyl)ethyl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID46919788
Molecular FormulaC22H27F3N2O3S
Molecular Weight456.53 g/mol
Exact Mass456.17
IUPAC NameN-[2-(azepan-1-yl)-2-(2-methoxyphenyl)ethyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCOc1ccccc1C(CNS(=O)(=O)c1ccc(C(F)(F)F)cc1)N1CCCCCC1
InChIInChI=1S/C22H27F3N2O3S/c1-30-21-9-5-4-8-19(21)20(27-14-6-2-3-7-15-27)16-26-31(28,29)18-12-10-17(11-13-18)22(23,24)25/h4-5,8-13,20,26H,2-3,6-7,14-16H2,1H3
InChIKeyLFCORQOTXGPVGG-UHFFFAOYSA-N
XLogP4.61
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.53
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)-2-(2-methoxyphenyl)ethyl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[2-(azepan-1-yl)-2-(2-methoxyphenyl)ethyl]-4-(trifluoromethyl)benzenesulfonamide (CID 46919788) is N-[2-(azepan-1-yl)-2-(2-methoxyphenyl)ethyl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[2-(azepan-1-yl)-2-(2-methoxyphenyl)ethyl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[2-(azepan-1-yl)-2-(2-methoxyphenyl)ethyl]-4-(trifluoromethyl)benzenesulfonamide is COc1ccccc1C(CNS(=O)(=O)c1ccc(C(F)(F)F)cc1)N1CCCCCC1.
What is the InChIKey of N-[2-(azepan-1-yl)-2-(2-methoxyphenyl)ethyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is LFCORQOTXGPVGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N2O3S/c1-30-21-9-5-4-8-19(21)20(27-14-6-2-3-7-15-27)16-26-31(28,29)18-12-10-17(11-13-18)22(23,24)25/h4-5,8-13,20,26H,2-3,6-7,14-16H2,1H3.
What are the key properties of N-[2-(azepan-1-yl)-2-(2-methoxyphenyl)ethyl]-4-(trifluoromethyl)benzenesulfonamide?
N-[2-(azepan-1-yl)-2-(2-methoxyphenyl)ethyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 456.53 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)-2-(2-methoxyphenyl)ethyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 46919788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).