N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C18H18ClN5O3S2 — CID 3901581

IUPACN-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2nncn2-c2ccccc2)c1
InChIInChI=1S/C18H18ClN5O3S2/c1-23(2)29(26,27)14-8-9-15(19)16(10-14)21-17(25)11-28-18-22-20-12-24(18)13-6-4-3-5-7-13/h3-10,12H,11H2,1-2H3,(H,21,25)
InChIKeyLNKMNEWFZSTDPG-UHFFFAOYSA-N
MW451.96 g/mol
LogP2.90
Rot. Bonds7

About N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 3901581) has the molecular formula C18H18ClN5O3S2 and a molecular weight of 451.96 g/mol. Its IUPAC name is N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID3901581
Molecular FormulaC18H18ClN5O3S2
Molecular Weight451.96 g/mol
Exact Mass451.05
IUPAC NameN-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2nncn2-c2ccccc2)c1
InChIInChI=1S/C18H18ClN5O3S2/c1-23(2)29(26,27)14-8-9-15(19)16(10-14)21-17(25)11-28-18-22-20-12-24(18)13-6-4-3-5-7-13/h3-10,12H,11H2,1-2H3,(H,21,25)
InChIKeyLNKMNEWFZSTDPG-UHFFFAOYSA-N
XLogP2.90
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.96
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-chloro-5-(dimethylsulfamoyl)phenyl]acetamide
CID 3872656
N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 4216270
N-(2-chlorophenyl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40568574
N-(5-chloro-2-nitrophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4794820
N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 4983753
N-(3,5-dimethylphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2573218
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
CID 24662734
1-(2-chloro-5-methylsulfonylphenyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one
CID 159686377
N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-3-oxo-3-phenylpropanamide
CID 21339599
N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3290352
N-(2-bromo-4-methylphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2407115
N-[2-chloro-5-(diethylsulfamoyl)phenyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 4315777

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 3901581) is N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2nncn2-c2ccccc2)c1.
What is the InChIKey of N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is LNKMNEWFZSTDPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O3S2/c1-23(2)29(26,27)14-8-9-15(19)16(10-14)21-17(25)11-28-18-22-20-12-24(18)13-6-4-3-5-7-13/h3-10,12H,11H2,1-2H3,(H,21,25).
What are the key properties of N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 451.96 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 3901581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).