3-(dimethylsulfamoyl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4,5-dimethylbenzamide

C21H25N5O4S — CID 56524376

IUPAC3-(dimethylsulfamoyl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4,5-dimethylbenzamide
SMILESCOc1ccc(-c2n[nH]c(CNC(=O)c3cc(C)c(C)c(S(=O)(=O)N(C)C)c3)n2)cc1
InChIInChI=1S/C21H25N5O4S/c1-13-10-16(11-18(14(13)2)31(28,29)26(3)4)21(27)22-12-19-23-20(25-24-19)15-6-8-17(30-5)9-7-15/h6-11H,12H2,1-5H3,(H,22,27)(H,23,24,25)
InChIKeyHMHHURXGZWEEKL-UHFFFAOYSA-N
MW443.53 g/mol
LogP2.28
Rot. Bonds7

About 3-(dimethylsulfamoyl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4,5-dimethylbenzamide

3-(dimethylsulfamoyl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4,5-dimethylbenzamide (PubChem CID 56524376) has the molecular formula C21H25N5O4S and a molecular weight of 443.53 g/mol. Its IUPAC name is 3-(dimethylsulfamoyl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4,5-dimethylbenzamide.

Molecular Properties

Compound Name3-(dimethylsulfamoyl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4,5-dimethylbenzamide
PubChem CID56524376
Molecular FormulaC21H25N5O4S
Molecular Weight443.53 g/mol
Exact Mass443.16
IUPAC Name3-(dimethylsulfamoyl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4,5-dimethylbenzamide
SMILESCOc1ccc(-c2n[nH]c(CNC(=O)c3cc(C)c(C)c(S(=O)(=O)N(C)C)c3)n2)cc1
InChIInChI=1S/C21H25N5O4S/c1-13-10-16(11-18(14(13)2)31(28,29)26(3)4)21(27)22-12-19-23-20(25-24-19)15-6-8-17(30-5)9-7-15/h6-11H,12H2,1-5H3,(H,22,27)(H,23,24,25)
InChIKeyHMHHURXGZWEEKL-UHFFFAOYSA-N
XLogP2.28
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(diethylsulfamoyl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 56524736
4-iodo-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 56524317
N-(1H-benzimidazol-2-ylmethyl)-3-(dimethylsulfamoyl)-4,5-dimethylbenzamide
CID 51191763
N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 56524427
3,5-dimethoxy-N-[2-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethyl]benzamide
CID 53090148
3,5-difluoro-N-[2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-2-oxoethyl]benzamide
CID 56527800
3-bromo-2-hydroxy-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-5-methylbenzamide
CID 56527807
N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3,4-dipropoxybenzamide
CID 56524628
3,5-difluoro-N-[[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 126468209
3-methoxy-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-[2-(methylamino)-2-oxoethoxy]benzamide
CID 56523615
tert-butyl N-[3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylcarbamoyl]phenyl]carbamate
CID 56524351
N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2,6-dimethylquinoline-4-carboxamide
CID 56524273

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylsulfamoyl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4,5-dimethylbenzamide?
The IUPAC name of 3-(dimethylsulfamoyl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4,5-dimethylbenzamide (CID 56524376) is 3-(dimethylsulfamoyl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4,5-dimethylbenzamide.
What is the SMILES notation for 3-(dimethylsulfamoyl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4,5-dimethylbenzamide?
The canonical SMILES for 3-(dimethylsulfamoyl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4,5-dimethylbenzamide is COc1ccc(-c2n[nH]c(CNC(=O)c3cc(C)c(C)c(S(=O)(=O)N(C)C)c3)n2)cc1.
What is the InChIKey of 3-(dimethylsulfamoyl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4,5-dimethylbenzamide?
The InChIKey is HMHHURXGZWEEKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4S/c1-13-10-16(11-18(14(13)2)31(28,29)26(3)4)21(27)22-12-19-23-20(25-24-19)15-6-8-17(30-5)9-7-15/h6-11H,12H2,1-5H3,(H,22,27)(H,23,24,25).
What are the key properties of 3-(dimethylsulfamoyl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4,5-dimethylbenzamide?
3-(dimethylsulfamoyl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4,5-dimethylbenzamide has a molecular weight of 443.53 g/mol, XLogP of 2.28, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylsulfamoyl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4,5-dimethylbenzamide is sourced from PubChem (CID 56524376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).