3-chloro-N-[1-[3-(5-cyano-2-pyridinyl)quinoxalin-2-yl]ethyl]-5-methylsulfonylbenzamide

C24H18ClN5O3S — CID 177314430

IUPAC3-chloro-N-[1-[3-(5-cyano-2-pyridinyl)quinoxalin-2-yl]ethyl]-5-methylsulfonylbenzamide
SMILESCC(NC(=O)c1cc(Cl)cc(S(C)(=O)=O)c1)c1nc2ccccc2nc1-c1ccc(C#N)cn1
InChIInChI=1S/C24H18ClN5O3S/c1-14(28-24(31)16-9-17(25)11-18(10-16)34(2,32)33)22-23(21-8-7-15(12-26)13-27-21)30-20-6-4-3-5-19(20)29-22/h3-11,13-14H,1-2H3,(H,28,31)
InChIKeyGMTLWDJYOHDBPR-UHFFFAOYSA-N
MW491.96 g/mol
LogP4.11
Rot. Bonds5

About 3-chloro-N-[1-[3-(5-cyano-2-pyridinyl)quinoxalin-2-yl]ethyl]-5-methylsulfonylbenzamide

3-chloro-N-[1-[3-(5-cyano-2-pyridinyl)quinoxalin-2-yl]ethyl]-5-methylsulfonylbenzamide (PubChem CID 177314430) has the molecular formula C24H18ClN5O3S and a molecular weight of 491.96 g/mol. Its IUPAC name is 3-chloro-N-[1-[3-(5-cyano-2-pyridinyl)quinoxalin-2-yl]ethyl]-5-methylsulfonylbenzamide.

Molecular Properties

Compound Name3-chloro-N-[1-[3-(5-cyano-2-pyridinyl)quinoxalin-2-yl]ethyl]-5-methylsulfonylbenzamide
PubChem CID177314430
Molecular FormulaC24H18ClN5O3S
Molecular Weight491.96 g/mol
Exact Mass491.08
IUPAC Name3-chloro-N-[1-[3-(5-cyano-2-pyridinyl)quinoxalin-2-yl]ethyl]-5-methylsulfonylbenzamide
SMILESCC(NC(=O)c1cc(Cl)cc(S(C)(=O)=O)c1)c1nc2ccccc2nc1-c1ccc(C#N)cn1
InChIInChI=1S/C24H18ClN5O3S/c1-14(28-24(31)16-9-17(25)11-18(10-16)34(2,32)33)22-23(21-8-7-15(12-26)13-27-21)30-20-6-4-3-5-19(20)29-22/h3-11,13-14H,1-2H3,(H,28,31)
InChIKeyGMTLWDJYOHDBPR-UHFFFAOYSA-N
XLogP4.11
TPSA125.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.96
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-chloro-N-[(1R)-1-[2-(4-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-methylsulfonylbenzamide;sulfane
CID 160609591
N-[1-(6-chloro-3-pyrimidin-2-ylquinoxalin-2-yl)ethyl]-3-methylsulfonyl-5-(trifluoromethoxy)benzamide
CID 177314495
N-[(1S)-1-[3-(5-cyano-2-pyridinyl)pyrazin-2-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 155205059
3-chloro-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethyl]-5-cyclopropylsulfonylbenzamide
CID 164930579
3-chloro-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-cyclopropylsulfonylbenzamide
CID 164930561
3,5-dichloro-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]benzamide
CID 162496214
3-chloro-N-[(1R)-1-[2-(5-methylpyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]-5-methylsulfonylbenzamide;sulfane
CID 158639202
4-cyano-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]benzamide
CID 26468106
3-bromo-5-chloro-N-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]benzamide
CID 146486802
N-[(2S)-1-amino-1-oxopropan-2-yl]-3-chloro-5-methylsulfonylbenzamide
CID 152625962
3-chloro-5-methylsulfonyl-N-[(1R)-1-[2-[5-(trifluoromethyl)pyrimidin-2-yl]-1,2,4-triazol-3-yl]ethyl]benzamide;sulfane
CID 157446243
N-[1-[3-(5-cyanopyrazin-2-yl)pyrazin-2-yl]ethyl]-3-methylsulfonyl-5-(trifluoromethyl)benzamide
CID 166162276

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1-[3-(5-cyano-2-pyridinyl)quinoxalin-2-yl]ethyl]-5-methylsulfonylbenzamide?
The IUPAC name of 3-chloro-N-[1-[3-(5-cyano-2-pyridinyl)quinoxalin-2-yl]ethyl]-5-methylsulfonylbenzamide (CID 177314430) is 3-chloro-N-[1-[3-(5-cyano-2-pyridinyl)quinoxalin-2-yl]ethyl]-5-methylsulfonylbenzamide.
What is the SMILES notation for 3-chloro-N-[1-[3-(5-cyano-2-pyridinyl)quinoxalin-2-yl]ethyl]-5-methylsulfonylbenzamide?
The canonical SMILES for 3-chloro-N-[1-[3-(5-cyano-2-pyridinyl)quinoxalin-2-yl]ethyl]-5-methylsulfonylbenzamide is CC(NC(=O)c1cc(Cl)cc(S(C)(=O)=O)c1)c1nc2ccccc2nc1-c1ccc(C#N)cn1.
What is the InChIKey of 3-chloro-N-[1-[3-(5-cyano-2-pyridinyl)quinoxalin-2-yl]ethyl]-5-methylsulfonylbenzamide?
The InChIKey is GMTLWDJYOHDBPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClN5O3S/c1-14(28-24(31)16-9-17(25)11-18(10-16)34(2,32)33)22-23(21-8-7-15(12-26)13-27-21)30-20-6-4-3-5-19(20)29-22/h3-11,13-14H,1-2H3,(H,28,31).
What are the key properties of 3-chloro-N-[1-[3-(5-cyano-2-pyridinyl)quinoxalin-2-yl]ethyl]-5-methylsulfonylbenzamide?
3-chloro-N-[1-[3-(5-cyano-2-pyridinyl)quinoxalin-2-yl]ethyl]-5-methylsulfonylbenzamide has a molecular weight of 491.96 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[1-[3-(5-cyano-2-pyridinyl)quinoxalin-2-yl]ethyl]-5-methylsulfonylbenzamide is sourced from PubChem (CID 177314430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).