N-[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]-N-methylpyridine-3-carboxamide

C22H20F3N3O5S2 — CID 69116241

IUPACN-[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]-N-methylpyridine-3-carboxamide
SMILESCN(CCNS(=O)(=O)c1cc(S(=O)(=O)c2ccccc2)ccc1C(F)(F)F)C(=O)c1cccnc1
InChIInChI=1S/C22H20F3N3O5S2/c1-28(21(29)16-6-5-11-26-15-16)13-12-27-35(32,33)20-14-18(9-10-19(20)22(23,24)25)34(30,31)17-7-3-2-4-8-17/h2-11,14-15,27H,12-13H2,1H3
InChIKeyBBERTYFSLOGLIX-UHFFFAOYSA-N
MW527.55 g/mol
LogP2.98
Rot. Bonds8

About N-[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]-N-methylpyridine-3-carboxamide

N-[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]-N-methylpyridine-3-carboxamide (PubChem CID 69116241) has the molecular formula C22H20F3N3O5S2 and a molecular weight of 527.55 g/mol. Its IUPAC name is N-[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]-N-methylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]-N-methylpyridine-3-carboxamide
PubChem CID69116241
Molecular FormulaC22H20F3N3O5S2
Molecular Weight527.55 g/mol
Exact Mass527.08
IUPAC NameN-[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]-N-methylpyridine-3-carboxamide
SMILESCN(CCNS(=O)(=O)c1cc(S(=O)(=O)c2ccccc2)ccc1C(F)(F)F)C(=O)c1cccnc1
InChIInChI=1S/C22H20F3N3O5S2/c1-28(21(29)16-6-5-11-26-15-16)13-12-27-35(32,33)20-14-18(9-10-19(20)22(23,24)25)34(30,31)17-7-3-2-4-8-17/h2-11,14-15,27H,12-13H2,1H3
InChIKeyBBERTYFSLOGLIX-UHFFFAOYSA-N
XLogP2.98
TPSA113.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.55
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]-N-methylpyridine-3-carboxamide?
The IUPAC name of N-[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]-N-methylpyridine-3-carboxamide (CID 69116241) is N-[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]-N-methylpyridine-3-carboxamide.
What is the SMILES notation for N-[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]-N-methylpyridine-3-carboxamide?
The canonical SMILES for N-[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]-N-methylpyridine-3-carboxamide is CN(CCNS(=O)(=O)c1cc(S(=O)(=O)c2ccccc2)ccc1C(F)(F)F)C(=O)c1cccnc1.
What is the InChIKey of N-[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]-N-methylpyridine-3-carboxamide?
The InChIKey is BBERTYFSLOGLIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O5S2/c1-28(21(29)16-6-5-11-26-15-16)13-12-27-35(32,33)20-14-18(9-10-19(20)22(23,24)25)34(30,31)17-7-3-2-4-8-17/h2-11,14-15,27H,12-13H2,1H3.
What are the key properties of N-[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]-N-methylpyridine-3-carboxamide?
N-[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]-N-methylpyridine-3-carboxamide has a molecular weight of 527.55 g/mol, XLogP of 2.98, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]-N-methylpyridine-3-carboxamide is sourced from PubChem (CID 69116241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).