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XFTABBDNRWFISL-UHFFFAOYSA-N

C26H27F3N4O5S2 — CID 46200961

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-(benzenesulfonyl)-N-[1-[6-(dimethylamino)pyridine-3-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESCN(C)c1ccc(C(=O)N2CCC(NS(=O)(=O)c3cc(S(=O)(=O)c4ccccc4)ccc3C(F)(F)F)CC2)cn1
InChIInChI=1S/C26H27F3N4O5S2/c1-32(2)24-11-8-18(17-30-24)25(34)33-14-12-19(13-15-33)31-40(37,38)23-16-21(9-10-22(23)26(27,28)29)39(35,36)20-6-4-3-5-7-20/h3-11,16-17,19,31H,12-15H2,1-2H3
InChIKeyXFTABBDNRWFISL-UHFFFAOYSA-N
MW596.65 g/mol
LogP3.58
Rot. Bonds7

About XFTABBDNRWFISL-UHFFFAOYSA-N

XFTABBDNRWFISL-UHFFFAOYSA-N (PubChem CID 46200961) has the molecular formula C26H27F3N4O5S2 and a molecular weight of 596.65 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-N-[1-[6-(dimethylamino)pyridine-3-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameXFTABBDNRWFISL-UHFFFAOYSA-N
PubChem CID46200961
Molecular FormulaC26H27F3N4O5S2
Molecular Weight596.65 g/mol
Exact Mass596.14
IUPAC Name5-(benzenesulfonyl)-N-[1-[6-(dimethylamino)pyridine-3-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESCN(C)c1ccc(C(=O)N2CCC(NS(=O)(=O)c3cc(S(=O)(=O)c4ccccc4)ccc3C(F)(F)F)CC2)cn1
InChIInChI=1S/C26H27F3N4O5S2/c1-32(2)24-11-8-18(17-30-24)25(34)33-14-12-19(13-15-33)31-40(37,38)23-16-21(9-10-22(23)26(27,28)29)39(35,36)20-6-4-3-5-7-20/h3-11,16-17,19,31H,12-15H2,1-2H3
InChIKeyXFTABBDNRWFISL-UHFFFAOYSA-N
XLogP3.58
TPSA116.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.65
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of XFTABBDNRWFISL-UHFFFAOYSA-N?
The IUPAC name of XFTABBDNRWFISL-UHFFFAOYSA-N (CID 46200961) is 5-(benzenesulfonyl)-N-[1-[6-(dimethylamino)pyridine-3-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for XFTABBDNRWFISL-UHFFFAOYSA-N?
The canonical SMILES for XFTABBDNRWFISL-UHFFFAOYSA-N is CN(C)c1ccc(C(=O)N2CCC(NS(=O)(=O)c3cc(S(=O)(=O)c4ccccc4)ccc3C(F)(F)F)CC2)cn1.
What is the InChIKey of XFTABBDNRWFISL-UHFFFAOYSA-N?
The InChIKey is XFTABBDNRWFISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O5S2/c1-32(2)24-11-8-18(17-30-24)25(34)33-14-12-19(13-15-33)31-40(37,38)23-16-21(9-10-22(23)26(27,28)29)39(35,36)20-6-4-3-5-7-20/h3-11,16-17,19,31H,12-15H2,1-2H3.
What are the key properties of XFTABBDNRWFISL-UHFFFAOYSA-N?
XFTABBDNRWFISL-UHFFFAOYSA-N has a molecular weight of 596.65 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for XFTABBDNRWFISL-UHFFFAOYSA-N is sourced from PubChem (CID 46200961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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