3-[(5-chloro-2-pyridinyl)-methylsulfamoyl]-N-(4-methylsulfinylphenyl)benzamide

C20H18ClN3O4S2 — CID 90342907

IUPAC3-[(5-chloro-2-pyridinyl)-methylsulfamoyl]-N-(4-methylsulfinylphenyl)benzamide
SMILESCN(c1ccc(Cl)cn1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(S(C)=O)cc2)c1
InChIInChI=1S/C20H18ClN3O4S2/c1-24(19-11-6-15(21)13-22-19)30(27,28)18-5-3-4-14(12-18)20(25)23-16-7-9-17(10-8-16)29(2)26/h3-13H,1-2H3,(H,23,25)
InChIKeyHKUYEGGORUYDCW-UHFFFAOYSA-N
MW463.97 g/mol
LogP3.55
Rot. Bonds6

About 3-[(5-chloro-2-pyridinyl)-methylsulfamoyl]-N-(4-methylsulfinylphenyl)benzamide

3-[(5-chloro-2-pyridinyl)-methylsulfamoyl]-N-(4-methylsulfinylphenyl)benzamide (PubChem CID 90342907) has the molecular formula C20H18ClN3O4S2 and a molecular weight of 463.97 g/mol. Its IUPAC name is 3-[(5-chloro-2-pyridinyl)-methylsulfamoyl]-N-(4-methylsulfinylphenyl)benzamide.

Molecular Properties

Compound Name3-[(5-chloro-2-pyridinyl)-methylsulfamoyl]-N-(4-methylsulfinylphenyl)benzamide
PubChem CID90342907
Molecular FormulaC20H18ClN3O4S2
Molecular Weight463.97 g/mol
Exact Mass463.04
IUPAC Name3-[(5-chloro-2-pyridinyl)-methylsulfamoyl]-N-(4-methylsulfinylphenyl)benzamide
SMILESCN(c1ccc(Cl)cn1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(S(C)=O)cc2)c1
InChIInChI=1S/C20H18ClN3O4S2/c1-24(19-11-6-15(21)13-22-19)30(27,28)18-5-3-4-14(12-18)20(25)23-16-7-9-17(10-8-16)29(2)26/h3-13H,1-2H3,(H,23,25)
InChIKeyHKUYEGGORUYDCW-UHFFFAOYSA-N
XLogP3.55
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.97
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-pyridinyl)-methylsulfamoyl]-N-(4-methylsulfinylphenyl)benzamide?
The IUPAC name of 3-[(5-chloro-2-pyridinyl)-methylsulfamoyl]-N-(4-methylsulfinylphenyl)benzamide (CID 90342907) is 3-[(5-chloro-2-pyridinyl)-methylsulfamoyl]-N-(4-methylsulfinylphenyl)benzamide.
What is the SMILES notation for 3-[(5-chloro-2-pyridinyl)-methylsulfamoyl]-N-(4-methylsulfinylphenyl)benzamide?
The canonical SMILES for 3-[(5-chloro-2-pyridinyl)-methylsulfamoyl]-N-(4-methylsulfinylphenyl)benzamide is CN(c1ccc(Cl)cn1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(S(C)=O)cc2)c1.
What is the InChIKey of 3-[(5-chloro-2-pyridinyl)-methylsulfamoyl]-N-(4-methylsulfinylphenyl)benzamide?
The InChIKey is HKUYEGGORUYDCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O4S2/c1-24(19-11-6-15(21)13-22-19)30(27,28)18-5-3-4-14(12-18)20(25)23-16-7-9-17(10-8-16)29(2)26/h3-13H,1-2H3,(H,23,25).
What are the key properties of 3-[(5-chloro-2-pyridinyl)-methylsulfamoyl]-N-(4-methylsulfinylphenyl)benzamide?
3-[(5-chloro-2-pyridinyl)-methylsulfamoyl]-N-(4-methylsulfinylphenyl)benzamide has a molecular weight of 463.97 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2-pyridinyl)-methylsulfamoyl]-N-(4-methylsulfinylphenyl)benzamide is sourced from PubChem (CID 90342907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).