2-chloro-N-(4-chloro-3-pyridin-2-yl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-4-(trideuterio(113C)methylsulfonyl)benzamide

C19H14Cl2N2O3S — CID 91971550

IUPAC2-chloro-N-(4-chloro-3-pyridin-2-yl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-4-(trideuterio(113C)methylsulfonyl)benzamide
SMILES[2H][13C]([2H])([2H])S(=O)(=O)c1ccc(C(=O)N[13c]2[13cH][13cH][13c](Cl)[13c](-c3ccccn3)[13cH]2)c(Cl)c1
InChIInChI=1S/C19H14Cl2N2O3S/c1-27(25,26)13-6-7-14(17(21)11-13)19(24)23-12-5-8-16(20)15(10-12)18-4-2-3-9-22-18/h2-11H,1H3,(H,23,24)/i1+1D3,5+1,8+1,10+1,12+1,15+1,16+1
InChIKeyBPQMGSKTAYIVFO-VVZZPNEESA-N
MW431.27 g/mol
LogP4.71
Rot. Bonds5

About 2-chloro-N-(4-chloro-3-pyridin-2-yl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-4-(trideuterio(113C)methylsulfonyl)benzamide

2-chloro-N-(4-chloro-3-pyridin-2-yl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-4-(trideuterio(113C)methylsulfonyl)benzamide (PubChem CID 91971550) has the molecular formula C19H14Cl2N2O3S and a molecular weight of 431.27 g/mol. Its IUPAC name is 2-chloro-N-(4-chloro-3-pyridin-2-yl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-4-(trideuterio(113C)methylsulfonyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-(4-chloro-3-pyridin-2-yl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-4-(trideuterio(113C)methylsulfonyl)benzamide
PubChem CID91971550
Molecular FormulaC19H14Cl2N2O3S
Molecular Weight431.27 g/mol
Exact Mass430.05
IUPAC Name2-chloro-N-(4-chloro-3-pyridin-2-yl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-4-(trideuterio(113C)methylsulfonyl)benzamide
SMILES[2H][13C]([2H])([2H])S(=O)(=O)c1ccc(C(=O)N[13c]2[13cH][13cH][13c](Cl)[13c](-c3ccccn3)[13cH]2)c(Cl)c1
InChIInChI=1S/C19H14Cl2N2O3S/c1-27(25,26)13-6-7-14(17(21)11-13)19(24)23-12-5-8-16(20)15(10-12)18-4-2-3-9-22-18/h2-11H,1H3,(H,23,24)/i1+1D3,5+1,8+1,10+1,12+1,15+1,16+1
InChIKeyBPQMGSKTAYIVFO-VVZZPNEESA-N
XLogP4.71
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.27
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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N-(4-chloro-3-pyridin-2-ylphenyl)-2-(2-fluoro-4-methoxyphenyl)-4-methylsulfonylbenzamide
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2-chloro-N-(4-chloro-3-pyridin-2-ylphenyl)-4-ethylsulfonylbenzamide;2-chloro-N-(4-chloro-3-pyridin-2-ylphenyl)-4-propan-2-ylsulfonylbenzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-ethylsulfonyl-2-methylbenzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-propan-2-ylsulfonylbenzamide
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N-(4-chloro-3-pyridin-2-ylphenyl)-2,6-dimethylpyridine-3-carboxamide
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2-chloro-N-(4-chloro-3-pyridin-2-ylphenyl)-4-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]sulfonylamino]benzamide
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methyl (E)-3-[3-[[3-chloro-4-[(4-chloro-3-pyridin-2-ylphenyl)carbamoyl]phenyl]sulfonylmethyl]phenyl]prop-2-enoate
CID 161416397

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(4-chloro-3-pyridin-2-yl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-4-(trideuterio(113C)methylsulfonyl)benzamide?
The IUPAC name of 2-chloro-N-(4-chloro-3-pyridin-2-yl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-4-(trideuterio(113C)methylsulfonyl)benzamide (CID 91971550) is 2-chloro-N-(4-chloro-3-pyridin-2-yl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-4-(trideuterio(113C)methylsulfonyl)benzamide.
What is the SMILES notation for 2-chloro-N-(4-chloro-3-pyridin-2-yl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-4-(trideuterio(113C)methylsulfonyl)benzamide?
The canonical SMILES for 2-chloro-N-(4-chloro-3-pyridin-2-yl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-4-(trideuterio(113C)methylsulfonyl)benzamide is [2H][13C]([2H])([2H])S(=O)(=O)c1ccc(C(=O)N[13c]2[13cH][13cH][13c](Cl)[13c](-c3ccccn3)[13cH]2)c(Cl)c1.
What is the InChIKey of 2-chloro-N-(4-chloro-3-pyridin-2-yl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-4-(trideuterio(113C)methylsulfonyl)benzamide?
The InChIKey is BPQMGSKTAYIVFO-VVZZPNEESA-N. The full InChI is InChI=1S/C19H14Cl2N2O3S/c1-27(25,26)13-6-7-14(17(21)11-13)19(24)23-12-5-8-16(20)15(10-12)18-4-2-3-9-22-18/h2-11H,1H3,(H,23,24)/i1+1D3,5+1,8+1,10+1,12+1,15+1,16+1.
What are the key properties of 2-chloro-N-(4-chloro-3-pyridin-2-yl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-4-(trideuterio(113C)methylsulfonyl)benzamide?
2-chloro-N-(4-chloro-3-pyridin-2-yl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-4-(trideuterio(113C)methylsulfonyl)benzamide has a molecular weight of 431.27 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(4-chloro-3-pyridin-2-yl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-4-(trideuterio(113C)methylsulfonyl)benzamide is sourced from PubChem (CID 91971550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).