N-[[4-[(naphthalen-2-ylmethylamino)methyl]cyclohexyl]methyl]-2-(trifluoromethyl)benzenesulfonamide

C26H29F3N2O2S — CID 21336507

IUPACN-[[4-[(naphthalen-2-ylmethylamino)methyl]cyclohexyl]methyl]-2-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCC1CCC(CNCc2ccc3ccccc3c2)CC1)c1ccccc1C(F)(F)F
InChIInChI=1S/C26H29F3N2O2S/c27-26(28,29)24-7-3-4-8-25(24)34(32,33)31-18-20-11-9-19(10-12-20)16-30-17-21-13-14-22-5-1-2-6-23(22)15-21/h1-8,13-15,19-20,30-31H,9-12,16-18H2
InChIKeyBNIKBNAQLLLYDP-UHFFFAOYSA-N
MW490.59 g/mol
LogP5.73
Rot. Bonds8

About N-[[4-[(naphthalen-2-ylmethylamino)methyl]cyclohexyl]methyl]-2-(trifluoromethyl)benzenesulfonamide

N-[[4-[(naphthalen-2-ylmethylamino)methyl]cyclohexyl]methyl]-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 21336507) has the molecular formula C26H29F3N2O2S and a molecular weight of 490.59 g/mol. Its IUPAC name is N-[[4-[(naphthalen-2-ylmethylamino)methyl]cyclohexyl]methyl]-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[[4-[(naphthalen-2-ylmethylamino)methyl]cyclohexyl]methyl]-2-(trifluoromethyl)benzenesulfonamide
PubChem CID21336507
Molecular FormulaC26H29F3N2O2S
Molecular Weight490.59 g/mol
Exact Mass490.19
IUPAC NameN-[[4-[(naphthalen-2-ylmethylamino)methyl]cyclohexyl]methyl]-2-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCC1CCC(CNCc2ccc3ccccc3c2)CC1)c1ccccc1C(F)(F)F
InChIInChI=1S/C26H29F3N2O2S/c27-26(28,29)24-7-3-4-8-25(24)34(32,33)31-18-20-11-9-19(10-12-20)16-30-17-21-13-14-22-5-1-2-6-23(22)15-21/h1-8,13-15,19-20,30-31H,9-12,16-18H2
InChIKeyBNIKBNAQLLLYDP-UHFFFAOYSA-N
XLogP5.73
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.59
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(naphthalen-2-ylmethylamino)methyl]cyclohexyl]methyl]-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[[4-[(naphthalen-2-ylmethylamino)methyl]cyclohexyl]methyl]-2-(trifluoromethyl)benzenesulfonamide (CID 21336507) is N-[[4-[(naphthalen-2-ylmethylamino)methyl]cyclohexyl]methyl]-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[[4-[(naphthalen-2-ylmethylamino)methyl]cyclohexyl]methyl]-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[[4-[(naphthalen-2-ylmethylamino)methyl]cyclohexyl]methyl]-2-(trifluoromethyl)benzenesulfonamide is O=S(=O)(NCC1CCC(CNCc2ccc3ccccc3c2)CC1)c1ccccc1C(F)(F)F.
What is the InChIKey of N-[[4-[(naphthalen-2-ylmethylamino)methyl]cyclohexyl]methyl]-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is BNIKBNAQLLLYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N2O2S/c27-26(28,29)24-7-3-4-8-25(24)34(32,33)31-18-20-11-9-19(10-12-20)16-30-17-21-13-14-22-5-1-2-6-23(22)15-21/h1-8,13-15,19-20,30-31H,9-12,16-18H2.
What are the key properties of N-[[4-[(naphthalen-2-ylmethylamino)methyl]cyclohexyl]methyl]-2-(trifluoromethyl)benzenesulfonamide?
N-[[4-[(naphthalen-2-ylmethylamino)methyl]cyclohexyl]methyl]-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 490.59 g/mol, XLogP of 5.73, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(naphthalen-2-ylmethylamino)methyl]cyclohexyl]methyl]-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 21336507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).