4-[5-(4-methylphenyl)tetrazol-1-yl]sulfonyl-N-prop-2-ynylbenzamide

C18H15N5O3S — CID 165007837

IUPAC4-[5-(4-methylphenyl)tetrazol-1-yl]sulfonyl-N-prop-2-ynylbenzamide
SMILESC#CCNC(=O)c1ccc(S(=O)(=O)n2nnnc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C18H15N5O3S/c1-3-12-19-18(24)15-8-10-16(11-9-15)27(25,26)23-17(20-21-22-23)14-6-4-13(2)5-7-14/h1,4-11H,12H2,2H3,(H,19,24)
InChIKeyKXZLBGSXJXPROG-UHFFFAOYSA-N
MW381.42 g/mol
LogP1.25
Rot. Bonds5

About 4-[5-(4-methylphenyl)tetrazol-1-yl]sulfonyl-N-prop-2-ynylbenzamide

4-[5-(4-methylphenyl)tetrazol-1-yl]sulfonyl-N-prop-2-ynylbenzamide (PubChem CID 165007837) has the molecular formula C18H15N5O3S and a molecular weight of 381.42 g/mol. Its IUPAC name is 4-[5-(4-methylphenyl)tetrazol-1-yl]sulfonyl-N-prop-2-ynylbenzamide.

Molecular Properties

Compound Name4-[5-(4-methylphenyl)tetrazol-1-yl]sulfonyl-N-prop-2-ynylbenzamide
PubChem CID165007837
Molecular FormulaC18H15N5O3S
Molecular Weight381.42 g/mol
Exact Mass381.09
IUPAC Name4-[5-(4-methylphenyl)tetrazol-1-yl]sulfonyl-N-prop-2-ynylbenzamide
SMILESC#CCNC(=O)c1ccc(S(=O)(=O)n2nnnc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C18H15N5O3S/c1-3-12-19-18(24)15-8-10-16(11-9-15)27(25,26)23-17(20-21-22-23)14-6-4-13(2)5-7-14/h1,4-11H,12H2,2H3,(H,19,24)
InChIKeyKXZLBGSXJXPROG-UHFFFAOYSA-N
XLogP1.25
TPSA106.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.42
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-methylphenyl)tetrazol-1-yl]sulfonyl-N-prop-2-ynylbenzamide?
The IUPAC name of 4-[5-(4-methylphenyl)tetrazol-1-yl]sulfonyl-N-prop-2-ynylbenzamide (CID 165007837) is 4-[5-(4-methylphenyl)tetrazol-1-yl]sulfonyl-N-prop-2-ynylbenzamide.
What is the SMILES notation for 4-[5-(4-methylphenyl)tetrazol-1-yl]sulfonyl-N-prop-2-ynylbenzamide?
The canonical SMILES for 4-[5-(4-methylphenyl)tetrazol-1-yl]sulfonyl-N-prop-2-ynylbenzamide is C#CCNC(=O)c1ccc(S(=O)(=O)n2nnnc2-c2ccc(C)cc2)cc1.
What is the InChIKey of 4-[5-(4-methylphenyl)tetrazol-1-yl]sulfonyl-N-prop-2-ynylbenzamide?
The InChIKey is KXZLBGSXJXPROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O3S/c1-3-12-19-18(24)15-8-10-16(11-9-15)27(25,26)23-17(20-21-22-23)14-6-4-13(2)5-7-14/h1,4-11H,12H2,2H3,(H,19,24).
What are the key properties of 4-[5-(4-methylphenyl)tetrazol-1-yl]sulfonyl-N-prop-2-ynylbenzamide?
4-[5-(4-methylphenyl)tetrazol-1-yl]sulfonyl-N-prop-2-ynylbenzamide has a molecular weight of 381.42 g/mol, XLogP of 1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-methylphenyl)tetrazol-1-yl]sulfonyl-N-prop-2-ynylbenzamide is sourced from PubChem (CID 165007837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).