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

C21H21ClN4O3S2 — CID 24659613

IUPAC4-chloro-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-3-(dimethylsulfamoyl)benzamide
SMILESCc1cc(C)nc(Sc2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)N(C)C)c3)cc2)n1
InChIInChI=1S/C21H21ClN4O3S2/c1-13-11-14(2)24-21(23-13)30-17-8-6-16(7-9-17)25-20(27)15-5-10-18(22)19(12-15)31(28,29)26(3)4/h5-12H,1-4H3,(H,25,27)
InChIKeyQUGFPKGULCTHDE-UHFFFAOYSA-N
MW477.01 g/mol
LogP4.40
Rot. Bonds6

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

4-chloro-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-3-(dimethylsulfamoyl)benzamide (PubChem CID 24659613) has the molecular formula C21H21ClN4O3S2 and a molecular weight of 477.01 g/mol. Its IUPAC name is 4-chloro-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-3-(dimethylsulfamoyl)benzamide.

Molecular Properties

Compound Name4-chloro-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-3-(dimethylsulfamoyl)benzamide
PubChem CID24659613
Molecular FormulaC21H21ClN4O3S2
Molecular Weight477.01 g/mol
Exact Mass476.07
IUPAC Name4-chloro-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-3-(dimethylsulfamoyl)benzamide
SMILESCc1cc(C)nc(Sc2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)N(C)C)c3)cc2)n1
InChIInChI=1S/C21H21ClN4O3S2/c1-13-11-14(2)24-21(23-13)30-17-8-6-16(7-9-17)25-20(27)15-5-10-18(22)19(12-15)31(28,29)26(3)4/h5-12H,1-4H3,(H,25,27)
InChIKeyQUGFPKGULCTHDE-UHFFFAOYSA-N
XLogP4.40
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.01
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-3-[methoxy(methyl)sulfamoyl]benzamide
CID 30900607
4-chloro-3-(dimethylsulfamoyl)-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzamide
CID 55492919
N-[4-(tert-butylcarbamoyl)phenyl]-4-chloro-3-(dimethylsulfamoyl)benzamide
CID 38255180
4-chloro-3-(dimethylsulfamoyl)-N-(3-methylphenyl)benzamide
CID 26537805
4-chloro-N-[3-(dimethylsulfamoyl)-4-methylphenyl]-3-sulfamoylbenzamide
CID 24635521
N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-fluorobenzamide
CID 24591939
4-chloro-3-[methoxy(methyl)sulfamoyl]-N-(4-methylsulfanylphenyl)benzamide
CID 27365356
2-chloro-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]benzamide
CID 30257491
4-chloro-N-[2-(dimethylamino)-1,3-benzoxazol-5-yl]-3-(dimethylsulfamoyl)benzamide
CID 71847465
4-chloro-3-(dimethylsulfamoyl)-N-(3,4,5-trimethoxyphenyl)benzamide
CID 26102014
4-chloro-N-(4-chlorophenyl)-3-[methoxy(methyl)sulfamoyl]benzamide
CID 27666735
3-(dimethylsulfamoyl)-4,5-dimethyl-N-(4-methylsulfanylphenyl)benzamide
CID 42370271

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-3-(dimethylsulfamoyl)benzamide?
The IUPAC name of 4-chloro-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-3-(dimethylsulfamoyl)benzamide (CID 24659613) is 4-chloro-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-3-(dimethylsulfamoyl)benzamide.
What is the SMILES notation for 4-chloro-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-3-(dimethylsulfamoyl)benzamide?
The canonical SMILES for 4-chloro-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-3-(dimethylsulfamoyl)benzamide is Cc1cc(C)nc(Sc2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)N(C)C)c3)cc2)n1.
What is the InChIKey of 4-chloro-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-3-(dimethylsulfamoyl)benzamide?
The InChIKey is QUGFPKGULCTHDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O3S2/c1-13-11-14(2)24-21(23-13)30-17-8-6-16(7-9-17)25-20(27)15-5-10-18(22)19(12-15)31(28,29)26(3)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-(dimethylsulfamoyl)benzamide?
4-chloro-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-3-(dimethylsulfamoyl)benzamide has a molecular weight of 477.01 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-3-(dimethylsulfamoyl)benzamide is sourced from PubChem (CID 24659613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).