5-chloro-N-[3-(methylsulfonylmethyl)phenyl]sulfonyl-3-(2-oxo-1H-pyridin-3-yl)-1-(2,2,2-trifluoroethyl)indole-2-carboxamide

C24H19ClF3N3O6S2 — CID 58132333

IUPAC5-chloro-N-[3-(methylsulfonylmethyl)phenyl]sulfonyl-3-(2-oxo-1H-pyridin-3-yl)-1-(2,2,2-trifluoroethyl)indole-2-carboxamide
SMILESCS(=O)(=O)Cc1cccc(S(=O)(=O)NC(=O)c2c(-c3ccc[nH]c3=O)c3cc(Cl)ccc3n2CC(F)(F)F)c1
InChIInChI=1S/C24H19ClF3N3O6S2/c1-38(34,35)12-14-4-2-5-16(10-14)39(36,37)30-23(33)21-20(17-6-3-9-29-22(17)32)18-11-15(25)7-8-19(18)31(21)13-24(26,27)28/h2-11H,12-13H2,1H3,(H,29,32)(H,30,33)
InChIKeyNOQKZAACDNGGTF-UHFFFAOYSA-N
MW602.01 g/mol
LogP3.88
Rot. Bonds7

About 5-chloro-N-[3-(methylsulfonylmethyl)phenyl]sulfonyl-3-(2-oxo-1H-pyridin-3-yl)-1-(2,2,2-trifluoroethyl)indole-2-carboxamide

5-chloro-N-[3-(methylsulfonylmethyl)phenyl]sulfonyl-3-(2-oxo-1H-pyridin-3-yl)-1-(2,2,2-trifluoroethyl)indole-2-carboxamide (PubChem CID 58132333) has the molecular formula C24H19ClF3N3O6S2 and a molecular weight of 602.01 g/mol. Its IUPAC name is 5-chloro-N-[3-(methylsulfonylmethyl)phenyl]sulfonyl-3-(2-oxo-1H-pyridin-3-yl)-1-(2,2,2-trifluoroethyl)indole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[3-(methylsulfonylmethyl)phenyl]sulfonyl-3-(2-oxo-1H-pyridin-3-yl)-1-(2,2,2-trifluoroethyl)indole-2-carboxamide
PubChem CID58132333
Molecular FormulaC24H19ClF3N3O6S2
Molecular Weight602.01 g/mol
Exact Mass601.04
IUPAC Name5-chloro-N-[3-(methylsulfonylmethyl)phenyl]sulfonyl-3-(2-oxo-1H-pyridin-3-yl)-1-(2,2,2-trifluoroethyl)indole-2-carboxamide
SMILESCS(=O)(=O)Cc1cccc(S(=O)(=O)NC(=O)c2c(-c3ccc[nH]c3=O)c3cc(Cl)ccc3n2CC(F)(F)F)c1
InChIInChI=1S/C24H19ClF3N3O6S2/c1-38(34,35)12-14-4-2-5-16(10-14)39(36,37)30-23(33)21-20(17-6-3-9-29-22(17)32)18-11-15(25)7-8-19(18)31(21)13-24(26,27)28/h2-11H,12-13H2,1H3,(H,29,32)(H,30,33)
InChIKeyNOQKZAACDNGGTF-UHFFFAOYSA-N
XLogP3.88
TPSA135.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.01
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[3-(methylsulfonylmethyl)phenyl]sulfonyl-3-(2-oxo-1H-pyridin-3-yl)-1-(2,2,2-trifluoroethyl)indole-2-carboxamide?
The IUPAC name of 5-chloro-N-[3-(methylsulfonylmethyl)phenyl]sulfonyl-3-(2-oxo-1H-pyridin-3-yl)-1-(2,2,2-trifluoroethyl)indole-2-carboxamide (CID 58132333) is 5-chloro-N-[3-(methylsulfonylmethyl)phenyl]sulfonyl-3-(2-oxo-1H-pyridin-3-yl)-1-(2,2,2-trifluoroethyl)indole-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[3-(methylsulfonylmethyl)phenyl]sulfonyl-3-(2-oxo-1H-pyridin-3-yl)-1-(2,2,2-trifluoroethyl)indole-2-carboxamide?
The canonical SMILES for 5-chloro-N-[3-(methylsulfonylmethyl)phenyl]sulfonyl-3-(2-oxo-1H-pyridin-3-yl)-1-(2,2,2-trifluoroethyl)indole-2-carboxamide is CS(=O)(=O)Cc1cccc(S(=O)(=O)NC(=O)c2c(-c3ccc[nH]c3=O)c3cc(Cl)ccc3n2CC(F)(F)F)c1.
What is the InChIKey of 5-chloro-N-[3-(methylsulfonylmethyl)phenyl]sulfonyl-3-(2-oxo-1H-pyridin-3-yl)-1-(2,2,2-trifluoroethyl)indole-2-carboxamide?
The InChIKey is NOQKZAACDNGGTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF3N3O6S2/c1-38(34,35)12-14-4-2-5-16(10-14)39(36,37)30-23(33)21-20(17-6-3-9-29-22(17)32)18-11-15(25)7-8-19(18)31(21)13-24(26,27)28/h2-11H,12-13H2,1H3,(H,29,32)(H,30,33).
What are the key properties of 5-chloro-N-[3-(methylsulfonylmethyl)phenyl]sulfonyl-3-(2-oxo-1H-pyridin-3-yl)-1-(2,2,2-trifluoroethyl)indole-2-carboxamide?
5-chloro-N-[3-(methylsulfonylmethyl)phenyl]sulfonyl-3-(2-oxo-1H-pyridin-3-yl)-1-(2,2,2-trifluoroethyl)indole-2-carboxamide has a molecular weight of 602.01 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[3-(methylsulfonylmethyl)phenyl]sulfonyl-3-(2-oxo-1H-pyridin-3-yl)-1-(2,2,2-trifluoroethyl)indole-2-carboxamide is sourced from PubChem (CID 58132333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).