4-[5-(4-methoxyphenyl)tetrazol-2-yl]sulfonyl-N-prop-2-ynylbenzamide

C18H15N5O4S — CID 178035228

IUPAC4-[5-(4-methoxyphenyl)tetrazol-2-yl]sulfonyl-N-prop-2-ynylbenzamide
SMILESC#CCNC(=O)c1ccc(S(=O)(=O)n2nnc(-c3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C18H15N5O4S/c1-3-12-19-18(24)14-6-10-16(11-7-14)28(25,26)23-21-17(20-22-23)13-4-8-15(27-2)9-5-13/h1,4-11H,12H2,2H3,(H,19,24)
InChIKeyRBEIUEZMUAXLDX-UHFFFAOYSA-N
MW397.42 g/mol
LogP0.95
Rot. Bonds6

About 4-[5-(4-methoxyphenyl)tetrazol-2-yl]sulfonyl-N-prop-2-ynylbenzamide

4-[5-(4-methoxyphenyl)tetrazol-2-yl]sulfonyl-N-prop-2-ynylbenzamide (PubChem CID 178035228) has the molecular formula C18H15N5O4S and a molecular weight of 397.42 g/mol. Its IUPAC name is 4-[5-(4-methoxyphenyl)tetrazol-2-yl]sulfonyl-N-prop-2-ynylbenzamide.

Molecular Properties

Compound Name4-[5-(4-methoxyphenyl)tetrazol-2-yl]sulfonyl-N-prop-2-ynylbenzamide
PubChem CID178035228
Molecular FormulaC18H15N5O4S
Molecular Weight397.42 g/mol
Exact Mass397.08
IUPAC Name4-[5-(4-methoxyphenyl)tetrazol-2-yl]sulfonyl-N-prop-2-ynylbenzamide
SMILESC#CCNC(=O)c1ccc(S(=O)(=O)n2nnc(-c3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C18H15N5O4S/c1-3-12-19-18(24)14-6-10-16(11-7-14)28(25,26)23-21-17(20-22-23)13-4-8-15(27-2)9-5-13/h1,4-11H,12H2,2H3,(H,19,24)
InChIKeyRBEIUEZMUAXLDX-UHFFFAOYSA-N
XLogP0.95
TPSA116.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.42
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[5-(4-methoxyphenyl)tetrazol-2-yl]sulfonyl-N-prop-2-ynylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[5-(4-methylphenyl)tetrazol-1-yl]sulfonyl-N-prop-2-ynylbenzamide
CID 165007837
4-[3-(4-fluorophenyl)pyrazol-1-yl]sulfonyl-N-prop-2-ynylbenzamide
CID 164807065
4-[(4-methoxyphenyl)sulfamoyl]-N-[2-oxo-2-(prop-2-ynylamino)ethyl]benzamide
CID 49396012
3-methoxy-4-(5-phenyltetrazol-2-yl)-N-prop-2-ynylbenzamide
CID 178124715
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetamide
CID 23941582
N-[2-(4-methoxyphenyl)ethyl]-4-(2-propan-2-yltetrazol-5-yl)benzamide
CID 75489199
4-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]-N-prop-2-ynylbenzamide
CID 166076143
N-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 16867196
N-[2-[6-(4-methoxyphenyl)pyridazin-3-yl]oxyethyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 26845169
N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-morpholin-4-ylsulfonylbenzamide
CID 100680327
4-methoxy-N-[(4-sulfamoylphenyl)methyl]benzamide
CID 3581074
4-(4-acetylphenoxy)-N-prop-2-ynylbenzamide
CID 167852526

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-methoxyphenyl)tetrazol-2-yl]sulfonyl-N-prop-2-ynylbenzamide?
The IUPAC name of 4-[5-(4-methoxyphenyl)tetrazol-2-yl]sulfonyl-N-prop-2-ynylbenzamide (CID 178035228) is 4-[5-(4-methoxyphenyl)tetrazol-2-yl]sulfonyl-N-prop-2-ynylbenzamide.
What is the SMILES notation for 4-[5-(4-methoxyphenyl)tetrazol-2-yl]sulfonyl-N-prop-2-ynylbenzamide?
The canonical SMILES for 4-[5-(4-methoxyphenyl)tetrazol-2-yl]sulfonyl-N-prop-2-ynylbenzamide is C#CCNC(=O)c1ccc(S(=O)(=O)n2nnc(-c3ccc(OC)cc3)n2)cc1.
What is the InChIKey of 4-[5-(4-methoxyphenyl)tetrazol-2-yl]sulfonyl-N-prop-2-ynylbenzamide?
The InChIKey is RBEIUEZMUAXLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O4S/c1-3-12-19-18(24)14-6-10-16(11-7-14)28(25,26)23-21-17(20-22-23)13-4-8-15(27-2)9-5-13/h1,4-11H,12H2,2H3,(H,19,24).
What are the key properties of 4-[5-(4-methoxyphenyl)tetrazol-2-yl]sulfonyl-N-prop-2-ynylbenzamide?
4-[5-(4-methoxyphenyl)tetrazol-2-yl]sulfonyl-N-prop-2-ynylbenzamide has a molecular weight of 397.42 g/mol, XLogP of 0.95, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-methoxyphenyl)tetrazol-2-yl]sulfonyl-N-prop-2-ynylbenzamide is sourced from PubChem (CID 178035228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).