4-(benzotriazol-1-ylmethyl)-N-[2-(methanesulfonamido)ethyl]benzamide

C17H19N5O3S — CID 36907384

IUPAC4-(benzotriazol-1-ylmethyl)-N-[2-(methanesulfonamido)ethyl]benzamide
SMILESCS(=O)(=O)NCCNC(=O)c1ccc(Cn2nnc3ccccc32)cc1
InChIInChI=1S/C17H19N5O3S/c1-26(24,25)19-11-10-18-17(23)14-8-6-13(7-9-14)12-22-16-5-3-2-4-15(16)20-21-22/h2-9,19H,10-12H2,1H3,(H,18,23)
InChIKeyKKXPFZZDPGGCTJ-UHFFFAOYSA-N
MW373.44 g/mol
LogP0.76
Rot. Bonds7

About 4-(benzotriazol-1-ylmethyl)-N-[2-(methanesulfonamido)ethyl]benzamide

4-(benzotriazol-1-ylmethyl)-N-[2-(methanesulfonamido)ethyl]benzamide (PubChem CID 36907384) has the molecular formula C17H19N5O3S and a molecular weight of 373.44 g/mol. Its IUPAC name is 4-(benzotriazol-1-ylmethyl)-N-[2-(methanesulfonamido)ethyl]benzamide.

Molecular Properties

Compound Name4-(benzotriazol-1-ylmethyl)-N-[2-(methanesulfonamido)ethyl]benzamide
PubChem CID36907384
Molecular FormulaC17H19N5O3S
Molecular Weight373.44 g/mol
Exact Mass373.12
IUPAC Name4-(benzotriazol-1-ylmethyl)-N-[2-(methanesulfonamido)ethyl]benzamide
SMILESCS(=O)(=O)NCCNC(=O)c1ccc(Cn2nnc3ccccc32)cc1
InChIInChI=1S/C17H19N5O3S/c1-26(24,25)19-11-10-18-17(23)14-8-6-13(7-9-14)12-22-16-5-3-2-4-15(16)20-21-22/h2-9,19H,10-12H2,1H3,(H,18,23)
InChIKeyKKXPFZZDPGGCTJ-UHFFFAOYSA-N
XLogP0.76
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.44
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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4-(benzotriazol-1-ylmethyl)-N-[[2-(dimethylamino)-3-pyridinyl]methyl]benzamide
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4-(benzotriazol-1-ylmethyl)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]benzamide
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methyl (2R)-2-[[4-(benzotriazol-1-ylmethyl)benzoyl]amino]-3-hydroxypropanoate
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Frequently Asked Questions

What is the IUPAC name of 4-(benzotriazol-1-ylmethyl)-N-[2-(methanesulfonamido)ethyl]benzamide?
The IUPAC name of 4-(benzotriazol-1-ylmethyl)-N-[2-(methanesulfonamido)ethyl]benzamide (CID 36907384) is 4-(benzotriazol-1-ylmethyl)-N-[2-(methanesulfonamido)ethyl]benzamide.
What is the SMILES notation for 4-(benzotriazol-1-ylmethyl)-N-[2-(methanesulfonamido)ethyl]benzamide?
The canonical SMILES for 4-(benzotriazol-1-ylmethyl)-N-[2-(methanesulfonamido)ethyl]benzamide is CS(=O)(=O)NCCNC(=O)c1ccc(Cn2nnc3ccccc32)cc1.
What is the InChIKey of 4-(benzotriazol-1-ylmethyl)-N-[2-(methanesulfonamido)ethyl]benzamide?
The InChIKey is KKXPFZZDPGGCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O3S/c1-26(24,25)19-11-10-18-17(23)14-8-6-13(7-9-14)12-22-16-5-3-2-4-15(16)20-21-22/h2-9,19H,10-12H2,1H3,(H,18,23).
What are the key properties of 4-(benzotriazol-1-ylmethyl)-N-[2-(methanesulfonamido)ethyl]benzamide?
4-(benzotriazol-1-ylmethyl)-N-[2-(methanesulfonamido)ethyl]benzamide has a molecular weight of 373.44 g/mol, XLogP of 0.76, 7 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-[2-(methanesulfonamido)ethyl]benzamide is sourced from PubChem (CID 36907384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).