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

C20H19F3N2O5S2 — CID 24948106

IUPAC1-(benzenesulfonyl)-N-(oxan-4-yl)-4-(trifluoromethyl)indole-3-sulfonamide
SMILESO=S(=O)(NC1CCOCC1)c1cn(S(=O)(=O)c2ccccc2)c2cccc(C(F)(F)F)c12
InChIInChI=1S/C20H19F3N2O5S2/c21-20(22,23)16-7-4-8-17-19(16)18(31(26,27)24-14-9-11-30-12-10-14)13-25(17)32(28,29)15-5-2-1-3-6-15/h1-8,13-14,24H,9-12H2
InChIKeyIJTSIARXKKKTIL-UHFFFAOYSA-N
MW488.51 g/mol
LogP3.35
Rot. Bonds5

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

1-(benzenesulfonyl)-N-(oxan-4-yl)-4-(trifluoromethyl)indole-3-sulfonamide (PubChem CID 24948106) has the molecular formula C20H19F3N2O5S2 and a molecular weight of 488.51 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-N-(oxan-4-yl)-4-(trifluoromethyl)indole-3-sulfonamide.

Molecular Properties

Compound Name1-(benzenesulfonyl)-N-(oxan-4-yl)-4-(trifluoromethyl)indole-3-sulfonamide
PubChem CID24948106
Molecular FormulaC20H19F3N2O5S2
Molecular Weight488.51 g/mol
Exact Mass488.07
IUPAC Name1-(benzenesulfonyl)-N-(oxan-4-yl)-4-(trifluoromethyl)indole-3-sulfonamide
SMILESO=S(=O)(NC1CCOCC1)c1cn(S(=O)(=O)c2ccccc2)c2cccc(C(F)(F)F)c12
InChIInChI=1S/C20H19F3N2O5S2/c21-20(22,23)16-7-4-8-17-19(16)18(31(26,27)24-14-9-11-30-12-10-14)13-25(17)32(28,29)15-5-2-1-3-6-15/h1-8,13-14,24H,9-12H2
InChIKeyIJTSIARXKKKTIL-UHFFFAOYSA-N
XLogP3.35
TPSA94.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.51
LogP ≤ 53.35
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-yl)-4-(trifluoromethyl)indole-3-sulfonamide?
The IUPAC name of 1-(benzenesulfonyl)-N-(oxan-4-yl)-4-(trifluoromethyl)indole-3-sulfonamide (CID 24948106) is 1-(benzenesulfonyl)-N-(oxan-4-yl)-4-(trifluoromethyl)indole-3-sulfonamide.
What is the SMILES notation for 1-(benzenesulfonyl)-N-(oxan-4-yl)-4-(trifluoromethyl)indole-3-sulfonamide?
The canonical SMILES for 1-(benzenesulfonyl)-N-(oxan-4-yl)-4-(trifluoromethyl)indole-3-sulfonamide is O=S(=O)(NC1CCOCC1)c1cn(S(=O)(=O)c2ccccc2)c2cccc(C(F)(F)F)c12.
What is the InChIKey of 1-(benzenesulfonyl)-N-(oxan-4-yl)-4-(trifluoromethyl)indole-3-sulfonamide?
The InChIKey is IJTSIARXKKKTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O5S2/c21-20(22,23)16-7-4-8-17-19(16)18(31(26,27)24-14-9-11-30-12-10-14)13-25(17)32(28,29)15-5-2-1-3-6-15/h1-8,13-14,24H,9-12H2.
What are the key properties of 1-(benzenesulfonyl)-N-(oxan-4-yl)-4-(trifluoromethyl)indole-3-sulfonamide?
1-(benzenesulfonyl)-N-(oxan-4-yl)-4-(trifluoromethyl)indole-3-sulfonamide has a molecular weight of 488.51 g/mol, XLogP of 3.35, 5 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-yl)-4-(trifluoromethyl)indole-3-sulfonamide is sourced from PubChem (CID 24948106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).