5-(tert-butylsulfamoyl)-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-methylbenzamide

C20H22ClN5O3S — CID 55610005

IUPAC5-(tert-butylsulfamoyl)-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-methylbenzamide
SMILESCc1ccc(S(=O)(=O)NC(C)(C)C)cc1C(=O)Nc1cccc(Cl)c1-n1cncn1
InChIInChI=1S/C20H22ClN5O3S/c1-13-8-9-14(30(28,29)25-20(2,3)4)10-15(13)19(27)24-17-7-5-6-16(21)18(17)26-12-22-11-23-26/h5-12,25H,1-4H3,(H,24,27)
InChIKeyFSZFDMNZNZTOGM-UHFFFAOYSA-N
MW447.95 g/mol
LogP3.56
Rot. Bonds5

About 5-(tert-butylsulfamoyl)-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-methylbenzamide

5-(tert-butylsulfamoyl)-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-methylbenzamide (PubChem CID 55610005) has the molecular formula C20H22ClN5O3S and a molecular weight of 447.95 g/mol. Its IUPAC name is 5-(tert-butylsulfamoyl)-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-methylbenzamide.

Molecular Properties

Compound Name5-(tert-butylsulfamoyl)-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-methylbenzamide
PubChem CID55610005
Molecular FormulaC20H22ClN5O3S
Molecular Weight447.95 g/mol
Exact Mass447.11
IUPAC Name5-(tert-butylsulfamoyl)-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-methylbenzamide
SMILESCc1ccc(S(=O)(=O)NC(C)(C)C)cc1C(=O)Nc1cccc(Cl)c1-n1cncn1
InChIInChI=1S/C20H22ClN5O3S/c1-13-8-9-14(30(28,29)25-20(2,3)4)10-15(13)19(27)24-17-7-5-6-16(21)18(17)26-12-22-11-23-26/h5-12,25H,1-4H3,(H,24,27)
InChIKeyFSZFDMNZNZTOGM-UHFFFAOYSA-N
XLogP3.56
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.95
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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2-methyl-5-(methylsulfamoyl)-N-[4-(1,2,4-triazol-1-yl)phenyl]benzamide
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N-(2-chlorophenyl)-5-(ethylsulfamoyl)-2-methylbenzamide
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Frequently Asked Questions

What is the IUPAC name of 5-(tert-butylsulfamoyl)-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-methylbenzamide?
The IUPAC name of 5-(tert-butylsulfamoyl)-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-methylbenzamide (CID 55610005) is 5-(tert-butylsulfamoyl)-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-methylbenzamide.
What is the SMILES notation for 5-(tert-butylsulfamoyl)-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-methylbenzamide?
The canonical SMILES for 5-(tert-butylsulfamoyl)-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-methylbenzamide is Cc1ccc(S(=O)(=O)NC(C)(C)C)cc1C(=O)Nc1cccc(Cl)c1-n1cncn1.
What is the InChIKey of 5-(tert-butylsulfamoyl)-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-methylbenzamide?
The InChIKey is FSZFDMNZNZTOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O3S/c1-13-8-9-14(30(28,29)25-20(2,3)4)10-15(13)19(27)24-17-7-5-6-16(21)18(17)26-12-22-11-23-26/h5-12,25H,1-4H3,(H,24,27).
What are the key properties of 5-(tert-butylsulfamoyl)-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-methylbenzamide?
5-(tert-butylsulfamoyl)-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-methylbenzamide has a molecular weight of 447.95 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(tert-butylsulfamoyl)-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-methylbenzamide is sourced from PubChem (CID 55610005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).