1-[2-(3-bromophenyl)sulfonylethyl]-5-methyltetrazole

C10H11BrN4O2S — CID 99838655

IUPAC1-[2-(3-bromophenyl)sulfonylethyl]-5-methyltetrazole
SMILESCc1nnnn1CCS(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C10H11BrN4O2S/c1-8-12-13-14-15(8)5-6-18(16,17)10-4-2-3-9(11)7-10/h2-4,7H,5-6H2,1H3
InChIKeyWQCAQWNLJQDXID-UHFFFAOYSA-N
MW331.20 g/mol
LogP1.22
Rot. Bonds4

About 1-[2-(3-bromophenyl)sulfonylethyl]-5-methyltetrazole

1-[2-(3-bromophenyl)sulfonylethyl]-5-methyltetrazole (PubChem CID 99838655) has the molecular formula C10H11BrN4O2S and a molecular weight of 331.20 g/mol. Its IUPAC name is 1-[2-(3-bromophenyl)sulfonylethyl]-5-methyltetrazole.

Molecular Properties

Compound Name1-[2-(3-bromophenyl)sulfonylethyl]-5-methyltetrazole
PubChem CID99838655
Molecular FormulaC10H11BrN4O2S
Molecular Weight331.20 g/mol
Exact Mass329.98
IUPAC Name1-[2-(3-bromophenyl)sulfonylethyl]-5-methyltetrazole
SMILESCc1nnnn1CCS(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C10H11BrN4O2S/c1-8-12-13-14-15(8)5-6-18(16,17)10-4-2-3-9(11)7-10/h2-4,7H,5-6H2,1H3
InChIKeyWQCAQWNLJQDXID-UHFFFAOYSA-N
XLogP1.22
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.20
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromophenyl)sulfonylethyl]-5-methyltetrazole?
The IUPAC name of 1-[2-(3-bromophenyl)sulfonylethyl]-5-methyltetrazole (CID 99838655) is 1-[2-(3-bromophenyl)sulfonylethyl]-5-methyltetrazole.
What is the SMILES notation for 1-[2-(3-bromophenyl)sulfonylethyl]-5-methyltetrazole?
The canonical SMILES for 1-[2-(3-bromophenyl)sulfonylethyl]-5-methyltetrazole is Cc1nnnn1CCS(=O)(=O)c1cccc(Br)c1.
What is the InChIKey of 1-[2-(3-bromophenyl)sulfonylethyl]-5-methyltetrazole?
The InChIKey is WQCAQWNLJQDXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN4O2S/c1-8-12-13-14-15(8)5-6-18(16,17)10-4-2-3-9(11)7-10/h2-4,7H,5-6H2,1H3.
What are the key properties of 1-[2-(3-bromophenyl)sulfonylethyl]-5-methyltetrazole?
1-[2-(3-bromophenyl)sulfonylethyl]-5-methyltetrazole has a molecular weight of 331.20 g/mol, XLogP of 1.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromophenyl)sulfonylethyl]-5-methyltetrazole is sourced from PubChem (CID 99838655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).