2-chloro-N-[4-chloro-3-(3,4,5,6-tetradeuterio-2-pyridinyl)phenyl]-4-methylsulfonylbenzamide

C19H14Cl2N2O3S — CID 141333710

IUPAC2-chloro-N-[4-chloro-3-(3,4,5,6-tetradeuterio-2-pyridinyl)phenyl]-4-methylsulfonylbenzamide
SMILES[2H]c1nc(-c2cc(NC(=O)c3ccc(S(C)(=O)=O)cc3Cl)ccc2Cl)c([2H])c([2H])c1[2H]
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)/i2D,3D,4D,9D
InChIKeyBPQMGSKTAYIVFO-CKSJCSQYSA-N
MW425.33 g/mol
LogP4.71
Rot. Bonds4

About 2-chloro-N-[4-chloro-3-(3,4,5,6-tetradeuterio-2-pyridinyl)phenyl]-4-methylsulfonylbenzamide

2-chloro-N-[4-chloro-3-(3,4,5,6-tetradeuterio-2-pyridinyl)phenyl]-4-methylsulfonylbenzamide (PubChem CID 141333710) has the molecular formula C19H14Cl2N2O3S and a molecular weight of 425.33 g/mol. Its IUPAC name is 2-chloro-N-[4-chloro-3-(3,4,5,6-tetradeuterio-2-pyridinyl)phenyl]-4-methylsulfonylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[4-chloro-3-(3,4,5,6-tetradeuterio-2-pyridinyl)phenyl]-4-methylsulfonylbenzamide
PubChem CID141333710
Molecular FormulaC19H14Cl2N2O3S
Molecular Weight425.33 g/mol
Exact Mass424.04
IUPAC Name2-chloro-N-[4-chloro-3-(3,4,5,6-tetradeuterio-2-pyridinyl)phenyl]-4-methylsulfonylbenzamide
SMILES[2H]c1nc(-c2cc(NC(=O)c3ccc(S(C)(=O)=O)cc3Cl)ccc2Cl)c([2H])c([2H])c1[2H]
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)/i2D,3D,4D,9D
InChIKeyBPQMGSKTAYIVFO-CKSJCSQYSA-N
XLogP4.71
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.33
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-chloro-3-(3,4,5,6-tetradeuterio-2-pyridinyl)phenyl]-4-methylsulfonylbenzamide?
The IUPAC name of 2-chloro-N-[4-chloro-3-(3,4,5,6-tetradeuterio-2-pyridinyl)phenyl]-4-methylsulfonylbenzamide (CID 141333710) is 2-chloro-N-[4-chloro-3-(3,4,5,6-tetradeuterio-2-pyridinyl)phenyl]-4-methylsulfonylbenzamide.
What is the SMILES notation for 2-chloro-N-[4-chloro-3-(3,4,5,6-tetradeuterio-2-pyridinyl)phenyl]-4-methylsulfonylbenzamide?
The canonical SMILES for 2-chloro-N-[4-chloro-3-(3,4,5,6-tetradeuterio-2-pyridinyl)phenyl]-4-methylsulfonylbenzamide is [2H]c1nc(-c2cc(NC(=O)c3ccc(S(C)(=O)=O)cc3Cl)ccc2Cl)c([2H])c([2H])c1[2H].
What is the InChIKey of 2-chloro-N-[4-chloro-3-(3,4,5,6-tetradeuterio-2-pyridinyl)phenyl]-4-methylsulfonylbenzamide?
The InChIKey is BPQMGSKTAYIVFO-CKSJCSQYSA-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)/i2D,3D,4D,9D.
What are the key properties of 2-chloro-N-[4-chloro-3-(3,4,5,6-tetradeuterio-2-pyridinyl)phenyl]-4-methylsulfonylbenzamide?
2-chloro-N-[4-chloro-3-(3,4,5,6-tetradeuterio-2-pyridinyl)phenyl]-4-methylsulfonylbenzamide has a molecular weight of 425.33 g/mol, XLogP of 4.71, 4 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-(3,4,5,6-tetradeuterio-2-pyridinyl)phenyl]-4-methylsulfonylbenzamide is sourced from PubChem (CID 141333710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).