3,4-dimethoxy-N-[(2-phenylbenzotriazol-5-yl)sulfanylcarbamoyl]benzamide

C22H19N5O4S — CID 22300520

IUPAC3,4-dimethoxy-N-[(2-phenylbenzotriazol-5-yl)sulfanylcarbamoyl]benzamide
SMILESCOc1ccc(C(=O)NC(=O)NSc2ccc3nn(-c4ccccc4)nc3c2)cc1OC
InChIInChI=1S/C22H19N5O4S/c1-30-19-11-8-14(12-20(19)31-2)21(28)23-22(29)26-32-16-9-10-17-18(13-16)25-27(24-17)15-6-4-3-5-7-15/h3-13H,1-2H3,(H2,23,26,28,29)
InChIKeyJQCSSOPZMDEHLZ-UHFFFAOYSA-N
MW449.49 g/mol
LogP3.58
Rot. Bonds6

About 3,4-dimethoxy-N-[(2-phenylbenzotriazol-5-yl)sulfanylcarbamoyl]benzamide

3,4-dimethoxy-N-[(2-phenylbenzotriazol-5-yl)sulfanylcarbamoyl]benzamide (PubChem CID 22300520) has the molecular formula C22H19N5O4S and a molecular weight of 449.49 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[(2-phenylbenzotriazol-5-yl)sulfanylcarbamoyl]benzamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-[(2-phenylbenzotriazol-5-yl)sulfanylcarbamoyl]benzamide
PubChem CID22300520
Molecular FormulaC22H19N5O4S
Molecular Weight449.49 g/mol
Exact Mass449.12
IUPAC Name3,4-dimethoxy-N-[(2-phenylbenzotriazol-5-yl)sulfanylcarbamoyl]benzamide
SMILESCOc1ccc(C(=O)NC(=O)NSc2ccc3nn(-c4ccccc4)nc3c2)cc1OC
InChIInChI=1S/C22H19N5O4S/c1-30-19-11-8-14(12-20(19)31-2)21(28)23-22(29)26-32-16-9-10-17-18(13-16)25-27(24-17)15-6-4-3-5-7-15/h3-13H,1-2H3,(H2,23,26,28,29)
InChIKeyJQCSSOPZMDEHLZ-UHFFFAOYSA-N
XLogP3.58
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[(2-phenylbenzotriazol-5-yl)sulfanylcarbamoyl]benzamide?
The IUPAC name of 3,4-dimethoxy-N-[(2-phenylbenzotriazol-5-yl)sulfanylcarbamoyl]benzamide (CID 22300520) is 3,4-dimethoxy-N-[(2-phenylbenzotriazol-5-yl)sulfanylcarbamoyl]benzamide.
What is the SMILES notation for 3,4-dimethoxy-N-[(2-phenylbenzotriazol-5-yl)sulfanylcarbamoyl]benzamide?
The canonical SMILES for 3,4-dimethoxy-N-[(2-phenylbenzotriazol-5-yl)sulfanylcarbamoyl]benzamide is COc1ccc(C(=O)NC(=O)NSc2ccc3nn(-c4ccccc4)nc3c2)cc1OC.
What is the InChIKey of 3,4-dimethoxy-N-[(2-phenylbenzotriazol-5-yl)sulfanylcarbamoyl]benzamide?
The InChIKey is JQCSSOPZMDEHLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O4S/c1-30-19-11-8-14(12-20(19)31-2)21(28)23-22(29)26-32-16-9-10-17-18(13-16)25-27(24-17)15-6-4-3-5-7-15/h3-13H,1-2H3,(H2,23,26,28,29).
What are the key properties of 3,4-dimethoxy-N-[(2-phenylbenzotriazol-5-yl)sulfanylcarbamoyl]benzamide?
3,4-dimethoxy-N-[(2-phenylbenzotriazol-5-yl)sulfanylcarbamoyl]benzamide has a molecular weight of 449.49 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-[(2-phenylbenzotriazol-5-yl)sulfanylcarbamoyl]benzamide is sourced from PubChem (CID 22300520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).