4-(benzotriazol-1-ylmethyl)-N-(3-sulfamoylphenyl)benzamide

C20H17N5O3S — CID 9073027

IUPAC4-(benzotriazol-1-ylmethyl)-N-(3-sulfamoylphenyl)benzamide
SMILESNS(=O)(=O)c1cccc(NC(=O)c2ccc(Cn3nnc4ccccc43)cc2)c1
InChIInChI=1S/C20H17N5O3S/c21-29(27,28)17-5-3-4-16(12-17)22-20(26)15-10-8-14(9-11-15)13-25-19-7-2-1-6-18(19)23-24-25/h1-12H,13H2,(H,22,26)(H2,21,27,28)
InChIKeyVLFSIZUSHDZCNI-UHFFFAOYSA-N
MW407.46 g/mol
LogP2.38
Rot. Bonds5

About 4-(benzotriazol-1-ylmethyl)-N-(3-sulfamoylphenyl)benzamide

4-(benzotriazol-1-ylmethyl)-N-(3-sulfamoylphenyl)benzamide (PubChem CID 9073027) has the molecular formula C20H17N5O3S and a molecular weight of 407.46 g/mol. Its IUPAC name is 4-(benzotriazol-1-ylmethyl)-N-(3-sulfamoylphenyl)benzamide.

Molecular Properties

Compound Name4-(benzotriazol-1-ylmethyl)-N-(3-sulfamoylphenyl)benzamide
PubChem CID9073027
Molecular FormulaC20H17N5O3S
Molecular Weight407.46 g/mol
Exact Mass407.11
IUPAC Name4-(benzotriazol-1-ylmethyl)-N-(3-sulfamoylphenyl)benzamide
SMILESNS(=O)(=O)c1cccc(NC(=O)c2ccc(Cn3nnc4ccccc43)cc2)c1
InChIInChI=1S/C20H17N5O3S/c21-29(27,28)17-5-3-4-16(12-17)22-20(26)15-10-8-14(9-11-15)13-25-19-7-2-1-6-18(19)23-24-25/h1-12H,13H2,(H,22,26)(H2,21,27,28)
InChIKeyVLFSIZUSHDZCNI-UHFFFAOYSA-N
XLogP2.38
TPSA119.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(benzotriazol-1-ylmethyl)-N-(3-cyanophenyl)benzamide
CID 9083180
4-(benzotriazol-1-ylmethyl)-N-pyridin-4-ylbenzamide
CID 27700431
4-(chloromethyl)-N-(3-sulfamoylphenyl)benzamide
CID 61251224
4-(aminomethyl)-N-(3-sulfamoylphenyl)benzamide
CID 29030560
4-hydrazinyl-N-(3-sulfamoylphenyl)benzamide
CID 62237100
4-acetamido-N-(3-sulfamoylphenyl)benzamide
CID 4067351
4-(benzotriazol-1-ylmethyl)-N-[(2S)-5-methylhexan-2-yl]benzamide
CID 51883561
methyl (2R)-2-[[4-(benzotriazol-1-ylmethyl)benzoyl]amino]-3-hydroxypropanoate
CID 9085092
4-(benzotriazol-1-ylmethyl)-N-[(3-methoxyphenyl)methyl]benzamide
CID 9088195
3-chloro-N-(3-sulfamoylphenyl)benzamide
CID 26580558
N-(3-carbamoylphenyl)-1-ethylbenzotriazole-5-carboxamide
CID 22110318
4-(benzotriazol-1-ylmethyl)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]benzamide
CID 46464969

Frequently Asked Questions

What is the IUPAC name of 4-(benzotriazol-1-ylmethyl)-N-(3-sulfamoylphenyl)benzamide?
The IUPAC name of 4-(benzotriazol-1-ylmethyl)-N-(3-sulfamoylphenyl)benzamide (CID 9073027) is 4-(benzotriazol-1-ylmethyl)-N-(3-sulfamoylphenyl)benzamide.
What is the SMILES notation for 4-(benzotriazol-1-ylmethyl)-N-(3-sulfamoylphenyl)benzamide?
The canonical SMILES for 4-(benzotriazol-1-ylmethyl)-N-(3-sulfamoylphenyl)benzamide is NS(=O)(=O)c1cccc(NC(=O)c2ccc(Cn3nnc4ccccc43)cc2)c1.
What is the InChIKey of 4-(benzotriazol-1-ylmethyl)-N-(3-sulfamoylphenyl)benzamide?
The InChIKey is VLFSIZUSHDZCNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O3S/c21-29(27,28)17-5-3-4-16(12-17)22-20(26)15-10-8-14(9-11-15)13-25-19-7-2-1-6-18(19)23-24-25/h1-12H,13H2,(H,22,26)(H2,21,27,28).
What are the key properties of 4-(benzotriazol-1-ylmethyl)-N-(3-sulfamoylphenyl)benzamide?
4-(benzotriazol-1-ylmethyl)-N-(3-sulfamoylphenyl)benzamide has a molecular weight of 407.46 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzotriazol-1-ylmethyl)-N-(3-sulfamoylphenyl)benzamide is sourced from PubChem (CID 9073027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).