1-(benzenesulfonyl)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)indole-3-sulfonamide

C21H21F3N2O5S2 — CID 24947558

IUPAC1-(benzenesulfonyl)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)indole-3-sulfonamide
SMILESO=S(=O)(NCC1CCOCC1)c1cn(S(=O)(=O)c2ccccc2)c2cccc(C(F)(F)F)c12
InChIInChI=1S/C21H21F3N2O5S2/c22-21(23,24)17-7-4-8-18-20(17)19(32(27,28)25-13-15-9-11-31-12-10-15)14-26(18)33(29,30)16-5-2-1-3-6-16/h1-8,14-15,25H,9-13H2
InChIKeyHUHPRBVVBYBQQU-UHFFFAOYSA-N
MW502.54 g/mol
LogP3.60
Rot. Bonds6

About 1-(benzenesulfonyl)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)indole-3-sulfonamide

1-(benzenesulfonyl)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)indole-3-sulfonamide (PubChem CID 24947558) has the molecular formula C21H21F3N2O5S2 and a molecular weight of 502.54 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)indole-3-sulfonamide.

Molecular Properties

Compound Name1-(benzenesulfonyl)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)indole-3-sulfonamide
PubChem CID24947558
Molecular FormulaC21H21F3N2O5S2
Molecular Weight502.54 g/mol
Exact Mass502.08
IUPAC Name1-(benzenesulfonyl)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)indole-3-sulfonamide
SMILESO=S(=O)(NCC1CCOCC1)c1cn(S(=O)(=O)c2ccccc2)c2cccc(C(F)(F)F)c12
InChIInChI=1S/C21H21F3N2O5S2/c22-21(23,24)17-7-4-8-18-20(17)19(32(27,28)25-13-15-9-11-31-12-10-15)14-26(18)33(29,30)16-5-2-1-3-6-16/h1-8,14-15,25H,9-13H2
InChIKeyHUHPRBVVBYBQQU-UHFFFAOYSA-N
XLogP3.60
TPSA94.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.54
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)indole-3-sulfonamide?
The IUPAC name of 1-(benzenesulfonyl)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)indole-3-sulfonamide (CID 24947558) is 1-(benzenesulfonyl)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)indole-3-sulfonamide.
What is the SMILES notation for 1-(benzenesulfonyl)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)indole-3-sulfonamide?
The canonical SMILES for 1-(benzenesulfonyl)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)indole-3-sulfonamide is O=S(=O)(NCC1CCOCC1)c1cn(S(=O)(=O)c2ccccc2)c2cccc(C(F)(F)F)c12.
What is the InChIKey of 1-(benzenesulfonyl)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)indole-3-sulfonamide?
The InChIKey is HUHPRBVVBYBQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O5S2/c22-21(23,24)17-7-4-8-18-20(17)19(32(27,28)25-13-15-9-11-31-12-10-15)14-26(18)33(29,30)16-5-2-1-3-6-16/h1-8,14-15,25H,9-13H2.
What are the key properties of 1-(benzenesulfonyl)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)indole-3-sulfonamide?
1-(benzenesulfonyl)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)indole-3-sulfonamide has a molecular weight of 502.54 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)indole-3-sulfonamide is sourced from PubChem (CID 24947558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).