N-(cyanomethyl)-4-[2-[(4-fluorophenyl)methyl]tetrazol-5-yl]benzenesulfonamide

C16H13FN6O2S — CID 137499784

IUPACN-(cyanomethyl)-4-[2-[(4-fluorophenyl)methyl]tetrazol-5-yl]benzenesulfonamide
SMILESN#CCNS(=O)(=O)c1ccc(-c2nnn(Cc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C16H13FN6O2S/c17-14-5-1-12(2-6-14)11-23-21-16(20-22-23)13-3-7-15(8-4-13)26(24,25)19-10-9-18/h1-8,19H,10-11H2
InChIKeyKUJKUAJWSJVPKJ-UHFFFAOYSA-N
MW372.39 g/mol
LogP1.33
Rot. Bonds6

About N-(cyanomethyl)-4-[2-[(4-fluorophenyl)methyl]tetrazol-5-yl]benzenesulfonamide

N-(cyanomethyl)-4-[2-[(4-fluorophenyl)methyl]tetrazol-5-yl]benzenesulfonamide (PubChem CID 137499784) has the molecular formula C16H13FN6O2S and a molecular weight of 372.39 g/mol. Its IUPAC name is N-(cyanomethyl)-4-[2-[(4-fluorophenyl)methyl]tetrazol-5-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-(cyanomethyl)-4-[2-[(4-fluorophenyl)methyl]tetrazol-5-yl]benzenesulfonamide
PubChem CID137499784
Molecular FormulaC16H13FN6O2S
Molecular Weight372.39 g/mol
Exact Mass372.08
IUPAC NameN-(cyanomethyl)-4-[2-[(4-fluorophenyl)methyl]tetrazol-5-yl]benzenesulfonamide
SMILESN#CCNS(=O)(=O)c1ccc(-c2nnn(Cc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C16H13FN6O2S/c17-14-5-1-12(2-6-14)11-23-21-16(20-22-23)13-3-7-15(8-4-13)26(24,25)19-10-9-18/h1-8,19H,10-11H2
InChIKeyKUJKUAJWSJVPKJ-UHFFFAOYSA-N
XLogP1.33
TPSA113.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-4-[2-[(4-fluorophenyl)methyl]tetrazol-5-yl]benzenesulfonamide?
The IUPAC name of N-(cyanomethyl)-4-[2-[(4-fluorophenyl)methyl]tetrazol-5-yl]benzenesulfonamide (CID 137499784) is N-(cyanomethyl)-4-[2-[(4-fluorophenyl)methyl]tetrazol-5-yl]benzenesulfonamide.
What is the SMILES notation for N-(cyanomethyl)-4-[2-[(4-fluorophenyl)methyl]tetrazol-5-yl]benzenesulfonamide?
The canonical SMILES for N-(cyanomethyl)-4-[2-[(4-fluorophenyl)methyl]tetrazol-5-yl]benzenesulfonamide is N#CCNS(=O)(=O)c1ccc(-c2nnn(Cc3ccc(F)cc3)n2)cc1.
What is the InChIKey of N-(cyanomethyl)-4-[2-[(4-fluorophenyl)methyl]tetrazol-5-yl]benzenesulfonamide?
The InChIKey is KUJKUAJWSJVPKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN6O2S/c17-14-5-1-12(2-6-14)11-23-21-16(20-22-23)13-3-7-15(8-4-13)26(24,25)19-10-9-18/h1-8,19H,10-11H2.
What are the key properties of N-(cyanomethyl)-4-[2-[(4-fluorophenyl)methyl]tetrazol-5-yl]benzenesulfonamide?
N-(cyanomethyl)-4-[2-[(4-fluorophenyl)methyl]tetrazol-5-yl]benzenesulfonamide has a molecular weight of 372.39 g/mol, XLogP of 1.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-4-[2-[(4-fluorophenyl)methyl]tetrazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 137499784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).