4-chloro-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-3-[methoxy(methyl)sulfamoyl]benzamide

C21H21ClN4O4S2 — CID 30900607

IUPAC4-chloro-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-3-[methoxy(methyl)sulfamoyl]benzamide
SMILESCON(C)S(=O)(=O)c1cc(C(=O)Nc2ccc(Sc3nc(C)cc(C)n3)cc2)ccc1Cl
InChIInChI=1S/C21H21ClN4O4S2/c1-13-11-14(2)24-21(23-13)31-17-8-6-16(7-9-17)25-20(27)15-5-10-18(22)19(12-15)32(28,29)26(3)30-4/h5-12H,1-4H3,(H,25,27)
InChIKeyOBUMWTCAWWFSJL-UHFFFAOYSA-N
MW493.01 g/mol
LogP4.33
Rot. Bonds7

About 4-chloro-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-3-[methoxy(methyl)sulfamoyl]benzamide

4-chloro-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-3-[methoxy(methyl)sulfamoyl]benzamide (PubChem CID 30900607) has the molecular formula C21H21ClN4O4S2 and a molecular weight of 493.01 g/mol. Its IUPAC name is 4-chloro-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-3-[methoxy(methyl)sulfamoyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-3-[methoxy(methyl)sulfamoyl]benzamide
PubChem CID30900607
Molecular FormulaC21H21ClN4O4S2
Molecular Weight493.01 g/mol
Exact Mass492.07
IUPAC Name4-chloro-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-3-[methoxy(methyl)sulfamoyl]benzamide
SMILESCON(C)S(=O)(=O)c1cc(C(=O)Nc2ccc(Sc3nc(C)cc(C)n3)cc2)ccc1Cl
InChIInChI=1S/C21H21ClN4O4S2/c1-13-11-14(2)24-21(23-13)31-17-8-6-16(7-9-17)25-20(27)15-5-10-18(22)19(12-15)32(28,29)26(3)30-4/h5-12H,1-4H3,(H,25,27)
InChIKeyOBUMWTCAWWFSJL-UHFFFAOYSA-N
XLogP4.33
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.01
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-3-(dimethylsulfamoyl)benzamide
CID 24659613
4-chloro-3-[methoxy(methyl)sulfamoyl]-N-(4-methylsulfanylphenyl)benzamide
CID 27365356
4-chloro-N-(4-chlorophenyl)-3-[methoxy(methyl)sulfamoyl]benzamide
CID 27666735
4-chloro-3-[methoxy(methyl)sulfamoyl]-N-[4-(methylcarbamoyl)phenyl]benzamide
CID 9158529
4-chloro-N-(3,5-dimethylphenyl)-3-[methoxy(methyl)sulfamoyl]benzamide
CID 27667360
N-(4-carbamoyl-3-methylphenyl)-4-chloro-3-[methoxy(methyl)sulfamoyl]benzamide
CID 56518228
4-chloro-N-(4-cyclopentylsulfanylphenyl)-3-[methoxy(methyl)sulfamoyl]benzamide
CID 46600086
N-(4-bromo-3-methylphenyl)-4-chloro-3-[methoxy(methyl)sulfamoyl]benzamide
CID 27667536
4-chloro-N-[4-chloro-3-(methylcarbamoyl)phenyl]-3-[methoxy(methyl)sulfamoyl]benzamide
CID 55835625
4-chloro-N-[4-(cyclopropylcarbamoylamino)phenyl]-3-[methoxy(methyl)sulfamoyl]benzamide
CID 55532770
4-chloro-3-[methoxy(methyl)sulfamoyl]-N-[3-(2-methylpropanoylamino)phenyl]benzamide
CID 55609831
4-chloro-N-(2-iodophenyl)-3-[methoxy(methyl)sulfamoyl]benzamide
CID 27666744

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-3-[methoxy(methyl)sulfamoyl]benzamide?
The IUPAC name of 4-chloro-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-3-[methoxy(methyl)sulfamoyl]benzamide (CID 30900607) is 4-chloro-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-3-[methoxy(methyl)sulfamoyl]benzamide.
What is the SMILES notation for 4-chloro-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-3-[methoxy(methyl)sulfamoyl]benzamide?
The canonical SMILES for 4-chloro-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-3-[methoxy(methyl)sulfamoyl]benzamide is CON(C)S(=O)(=O)c1cc(C(=O)Nc2ccc(Sc3nc(C)cc(C)n3)cc2)ccc1Cl.
What is the InChIKey of 4-chloro-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-3-[methoxy(methyl)sulfamoyl]benzamide?
The InChIKey is OBUMWTCAWWFSJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O4S2/c1-13-11-14(2)24-21(23-13)31-17-8-6-16(7-9-17)25-20(27)15-5-10-18(22)19(12-15)32(28,29)26(3)30-4/h5-12H,1-4H3,(H,25,27).
What are the key properties of 4-chloro-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-3-[methoxy(methyl)sulfamoyl]benzamide?
4-chloro-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-3-[methoxy(methyl)sulfamoyl]benzamide has a molecular weight of 493.01 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-3-[methoxy(methyl)sulfamoyl]benzamide is sourced from PubChem (CID 30900607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).