N-(4-bromophenyl)-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzamide

C16H14BrN5OS — CID 980277

IUPACN-(4-bromophenyl)-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzamide
SMILESCn1nnnc1SCc1ccc(C(=O)Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C16H14BrN5OS/c1-22-16(19-20-21-22)24-10-11-2-4-12(5-3-11)15(23)18-14-8-6-13(17)7-9-14/h2-9H,10H2,1H3,(H,18,23)
InChIKeySENUAKQSNZVLEG-UHFFFAOYSA-N
MW404.29 g/mol
LogP3.52
Rot. Bonds5

About N-(4-bromophenyl)-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzamide

N-(4-bromophenyl)-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzamide (PubChem CID 980277) has the molecular formula C16H14BrN5OS and a molecular weight of 404.29 g/mol. Its IUPAC name is N-(4-bromophenyl)-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzamide
PubChem CID980277
Molecular FormulaC16H14BrN5OS
Molecular Weight404.29 g/mol
Exact Mass403.01
IUPAC NameN-(4-bromophenyl)-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzamide
SMILESCn1nnnc1SCc1ccc(C(=O)Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C16H14BrN5OS/c1-22-16(19-20-21-22)24-10-11-2-4-12(5-3-11)15(23)18-14-8-6-13(17)7-9-14/h2-9H,10H2,1H3,(H,18,23)
InChIKeySENUAKQSNZVLEG-UHFFFAOYSA-N
XLogP3.52
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.29
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzamide?
The IUPAC name of N-(4-bromophenyl)-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzamide (CID 980277) is N-(4-bromophenyl)-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzamide.
What is the SMILES notation for N-(4-bromophenyl)-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzamide?
The canonical SMILES for N-(4-bromophenyl)-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzamide is Cn1nnnc1SCc1ccc(C(=O)Nc2ccc(Br)cc2)cc1.
What is the InChIKey of N-(4-bromophenyl)-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzamide?
The InChIKey is SENUAKQSNZVLEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN5OS/c1-22-16(19-20-21-22)24-10-11-2-4-12(5-3-11)15(23)18-14-8-6-13(17)7-9-14/h2-9H,10H2,1H3,(H,18,23).
What are the key properties of N-(4-bromophenyl)-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzamide?
N-(4-bromophenyl)-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzamide has a molecular weight of 404.29 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzamide is sourced from PubChem (CID 980277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).