2-chloro-N-[4-(N-methylanilino)-6-pyridin-2-yl-1,3,5-triazin-2-yl]-4-methylsulfonylbenzamide

C23H19ClN6O3S — CID 70814447

IUPAC2-chloro-N-[4-(N-methylanilino)-6-pyridin-2-yl-1,3,5-triazin-2-yl]-4-methylsulfonylbenzamide
SMILESCN(c1ccccc1)c1nc(NC(=O)c2ccc(S(C)(=O)=O)cc2Cl)nc(-c2ccccn2)n1
InChIInChI=1S/C23H19ClN6O3S/c1-30(15-8-4-3-5-9-15)23-27-20(19-10-6-7-13-25-19)26-22(29-23)28-21(31)17-12-11-16(14-18(17)24)34(2,32)33/h3-14H,1-2H3,(H,26,27,28,29,31)
InChIKeyBUHGAVNDGNPWHZ-UHFFFAOYSA-N
MW494.96 g/mol
LogP4.01
Rot. Bonds6

About 2-chloro-N-[4-(N-methylanilino)-6-pyridin-2-yl-1,3,5-triazin-2-yl]-4-methylsulfonylbenzamide

2-chloro-N-[4-(N-methylanilino)-6-pyridin-2-yl-1,3,5-triazin-2-yl]-4-methylsulfonylbenzamide (PubChem CID 70814447) has the molecular formula C23H19ClN6O3S and a molecular weight of 494.96 g/mol. Its IUPAC name is 2-chloro-N-[4-(N-methylanilino)-6-pyridin-2-yl-1,3,5-triazin-2-yl]-4-methylsulfonylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[4-(N-methylanilino)-6-pyridin-2-yl-1,3,5-triazin-2-yl]-4-methylsulfonylbenzamide
PubChem CID70814447
Molecular FormulaC23H19ClN6O3S
Molecular Weight494.96 g/mol
Exact Mass494.09
IUPAC Name2-chloro-N-[4-(N-methylanilino)-6-pyridin-2-yl-1,3,5-triazin-2-yl]-4-methylsulfonylbenzamide
SMILESCN(c1ccccc1)c1nc(NC(=O)c2ccc(S(C)(=O)=O)cc2Cl)nc(-c2ccccn2)n1
InChIInChI=1S/C23H19ClN6O3S/c1-30(15-8-4-3-5-9-15)23-27-20(19-10-6-7-13-25-19)26-22(29-23)28-21(31)17-12-11-16(14-18(17)24)34(2,32)33/h3-14H,1-2H3,(H,26,27,28,29,31)
InChIKeyBUHGAVNDGNPWHZ-UHFFFAOYSA-N
XLogP4.01
TPSA118.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.96
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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CID 90038163
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CID 46042101
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CID 24955868
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CID 24956237
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CID 49838976
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CID 54755565
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CID 70814521
CID 70814521

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-(N-methylanilino)-6-pyridin-2-yl-1,3,5-triazin-2-yl]-4-methylsulfonylbenzamide?
The IUPAC name of 2-chloro-N-[4-(N-methylanilino)-6-pyridin-2-yl-1,3,5-triazin-2-yl]-4-methylsulfonylbenzamide (CID 70814447) is 2-chloro-N-[4-(N-methylanilino)-6-pyridin-2-yl-1,3,5-triazin-2-yl]-4-methylsulfonylbenzamide.
What is the SMILES notation for 2-chloro-N-[4-(N-methylanilino)-6-pyridin-2-yl-1,3,5-triazin-2-yl]-4-methylsulfonylbenzamide?
The canonical SMILES for 2-chloro-N-[4-(N-methylanilino)-6-pyridin-2-yl-1,3,5-triazin-2-yl]-4-methylsulfonylbenzamide is CN(c1ccccc1)c1nc(NC(=O)c2ccc(S(C)(=O)=O)cc2Cl)nc(-c2ccccn2)n1.
What is the InChIKey of 2-chloro-N-[4-(N-methylanilino)-6-pyridin-2-yl-1,3,5-triazin-2-yl]-4-methylsulfonylbenzamide?
The InChIKey is BUHGAVNDGNPWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN6O3S/c1-30(15-8-4-3-5-9-15)23-27-20(19-10-6-7-13-25-19)26-22(29-23)28-21(31)17-12-11-16(14-18(17)24)34(2,32)33/h3-14H,1-2H3,(H,26,27,28,29,31).
What are the key properties of 2-chloro-N-[4-(N-methylanilino)-6-pyridin-2-yl-1,3,5-triazin-2-yl]-4-methylsulfonylbenzamide?
2-chloro-N-[4-(N-methylanilino)-6-pyridin-2-yl-1,3,5-triazin-2-yl]-4-methylsulfonylbenzamide has a molecular weight of 494.96 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-(N-methylanilino)-6-pyridin-2-yl-1,3,5-triazin-2-yl]-4-methylsulfonylbenzamide is sourced from PubChem (CID 70814447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).