4-chloro-3-(dimethylsulfamoyl)-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzamide

C18H18ClN5O3S2 — CID 55492919

IUPAC4-chloro-3-(dimethylsulfamoyl)-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzamide
SMILESCN(C)S(=O)(=O)c1cc(C(=O)Nc2ccc(Sc3nncn3C)cc2)ccc1Cl
InChIInChI=1S/C18H18ClN5O3S2/c1-23(2)29(26,27)16-10-12(4-9-15(16)19)17(25)21-13-5-7-14(8-6-13)28-18-22-20-11-24(18)3/h4-11H,1-3H3,(H,21,25)
InChIKeyJTFNYDDJRQSIEI-UHFFFAOYSA-N
MW451.96 g/mol
LogP3.12
Rot. Bonds6

About 4-chloro-3-(dimethylsulfamoyl)-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzamide

4-chloro-3-(dimethylsulfamoyl)-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzamide (PubChem CID 55492919) has the molecular formula C18H18ClN5O3S2 and a molecular weight of 451.96 g/mol. Its IUPAC name is 4-chloro-3-(dimethylsulfamoyl)-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzamide.

Molecular Properties

Compound Name4-chloro-3-(dimethylsulfamoyl)-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzamide
PubChem CID55492919
Molecular FormulaC18H18ClN5O3S2
Molecular Weight451.96 g/mol
Exact Mass451.05
IUPAC Name4-chloro-3-(dimethylsulfamoyl)-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzamide
SMILESCN(C)S(=O)(=O)c1cc(C(=O)Nc2ccc(Sc3nncn3C)cc2)ccc1Cl
InChIInChI=1S/C18H18ClN5O3S2/c1-23(2)29(26,27)16-10-12(4-9-15(16)19)17(25)21-13-5-7-14(8-6-13)28-18-22-20-11-24(18)3/h4-11H,1-3H3,(H,21,25)
InChIKeyJTFNYDDJRQSIEI-UHFFFAOYSA-N
XLogP3.12
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.96
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-chloro-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-3-(dimethylsulfamoyl)benzamide
CID 24659613
4-[methyl(propan-2-yl)sulfamoyl]-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzamide
CID 55507399
N-[4-(tert-butylcarbamoyl)phenyl]-4-chloro-3-(dimethylsulfamoyl)benzamide
CID 38255180
N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-4-(pyrazol-1-ylmethyl)benzamide
CID 55501140
4-chloro-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-3-[methoxy(methyl)sulfamoyl]benzamide
CID 30900607
N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-1-phenylpyrazole-3-carboxamide
CID 47068407
4-chloro-3-[methoxy(methyl)sulfamoyl]-N-(4-methylsulfanylphenyl)benzamide
CID 27365356
4-chloro-3-(dimethylsulfamoyl)-N-(3-methylphenyl)benzamide
CID 26537805
4-chloro-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-3-(dimethylsulfamoyl)benzamide
CID 55515651
N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-3-methyltriazole-4-carboxamide
CID 100680707
4-chloro-3-(dimethylsulfamoyl)-N-(3,4,5-trimethoxyphenyl)benzamide
CID 26102014
4-chloro-N-[4-(dimethylamino)phenyl]-3-methylsulfonylbenzamide
CID 78776424

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(dimethylsulfamoyl)-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzamide?
The IUPAC name of 4-chloro-3-(dimethylsulfamoyl)-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzamide (CID 55492919) is 4-chloro-3-(dimethylsulfamoyl)-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzamide.
What is the SMILES notation for 4-chloro-3-(dimethylsulfamoyl)-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzamide?
The canonical SMILES for 4-chloro-3-(dimethylsulfamoyl)-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzamide is CN(C)S(=O)(=O)c1cc(C(=O)Nc2ccc(Sc3nncn3C)cc2)ccc1Cl.
What is the InChIKey of 4-chloro-3-(dimethylsulfamoyl)-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzamide?
The InChIKey is JTFNYDDJRQSIEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O3S2/c1-23(2)29(26,27)16-10-12(4-9-15(16)19)17(25)21-13-5-7-14(8-6-13)28-18-22-20-11-24(18)3/h4-11H,1-3H3,(H,21,25).
What are the key properties of 4-chloro-3-(dimethylsulfamoyl)-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzamide?
4-chloro-3-(dimethylsulfamoyl)-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzamide has a molecular weight of 451.96 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(dimethylsulfamoyl)-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzamide is sourced from PubChem (CID 55492919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).