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

C21H22ClN5O4S — CID 55734171

IUPAC4-chloro-3-(oxolan-2-ylmethylsulfamoyl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]benzamide
SMILESO=C(NCc1ccc(-n2cncn2)cc1)c1ccc(Cl)c(S(=O)(=O)NCC2CCCO2)c1
InChIInChI=1S/C21H22ClN5O4S/c22-19-8-5-16(10-20(19)32(29,30)26-12-18-2-1-9-31-18)21(28)24-11-15-3-6-17(7-4-15)27-14-23-13-25-27/h3-8,10,13-14,18,26H,1-2,9,11-12H2,(H,24,28)
InChIKeyAFTNVQQBDCAMTM-UHFFFAOYSA-N
MW475.96 g/mol
LogP2.31
Rot. Bonds8

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

4-chloro-3-(oxolan-2-ylmethylsulfamoyl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]benzamide (PubChem CID 55734171) has the molecular formula C21H22ClN5O4S and a molecular weight of 475.96 g/mol. Its IUPAC name is 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name4-chloro-3-(oxolan-2-ylmethylsulfamoyl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]benzamide
PubChem CID55734171
Molecular FormulaC21H22ClN5O4S
Molecular Weight475.96 g/mol
Exact Mass475.11
IUPAC Name4-chloro-3-(oxolan-2-ylmethylsulfamoyl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]benzamide
SMILESO=C(NCc1ccc(-n2cncn2)cc1)c1ccc(Cl)c(S(=O)(=O)NCC2CCCO2)c1
InChIInChI=1S/C21H22ClN5O4S/c22-19-8-5-16(10-20(19)32(29,30)26-12-18-2-1-9-31-18)21(28)24-11-15-3-6-17(7-4-15)27-14-23-13-25-27/h3-8,10,13-14,18,26H,1-2,9,11-12H2,(H,24,28)
InChIKeyAFTNVQQBDCAMTM-UHFFFAOYSA-N
XLogP2.31
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.96
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-chloro-N-[(4-methylphenyl)methyl]-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzamide
CID 9473645
4-chloro-3-(oxolan-2-ylmethylsulfamoyl)-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 134045733
4-chloro-N-[(4-methoxyphenyl)methyl]-3-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 46514436
4-chloro-3-(oxolan-2-ylmethylsulfamoyl)-N-[(4-propan-2-yloxyphenyl)methyl]benzamide
CID 55588157
N-(oxolan-2-ylmethyl)-4-(1,2,4-triazol-1-yl)benzamide
CID 18160252
4-chloro-N-[(5-chloro-1-methylimidazol-2-yl)methyl]-3-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzamide
CID 52516203
4-chloro-N-[(3-methoxyphenyl)methyl]-3-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 46799138
4-chloro-N-(3-methylbutyl)-3-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 46514472
2-methyl-1-(oxolan-2-ylmethyl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 111137283
4-chloro-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoate
CID 2095487
3-[[(2R)-oxolan-2-yl]methylsulfamoyl]-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 41074571
3-[[(2R)-oxolan-2-yl]methylsulfamoyl]-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 41074570

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]benzamide?
The IUPAC name of 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]benzamide (CID 55734171) is 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]benzamide.
What is the SMILES notation for 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]benzamide?
The canonical SMILES for 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]benzamide is O=C(NCc1ccc(-n2cncn2)cc1)c1ccc(Cl)c(S(=O)(=O)NCC2CCCO2)c1.
What is the InChIKey of 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]benzamide?
The InChIKey is AFTNVQQBDCAMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O4S/c22-19-8-5-16(10-20(19)32(29,30)26-12-18-2-1-9-31-18)21(28)24-11-15-3-6-17(7-4-15)27-14-23-13-25-27/h3-8,10,13-14,18,26H,1-2,9,11-12H2,(H,24,28).
What are the key properties of 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]benzamide?
4-chloro-3-(oxolan-2-ylmethylsulfamoyl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]benzamide has a molecular weight of 475.96 g/mol, XLogP of 2.31, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]benzamide is sourced from PubChem (CID 55734171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).