N-[5-bromo-2-(1-methyltetrazol-5-yl)sulfanylphenyl]-1-(3-chloro-4-fluorophenyl)methanesulfonamide

C15H12BrClFN5O2S2 — CID 166384491

IUPACN-[5-bromo-2-(1-methyltetrazol-5-yl)sulfanylphenyl]-1-(3-chloro-4-fluorophenyl)methanesulfonamide
SMILESCn1nnnc1Sc1ccc(Br)cc1NS(=O)(=O)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C15H12BrClFN5O2S2/c1-23-15(19-21-22-23)26-14-5-3-10(16)7-13(14)20-27(24,25)8-9-2-4-12(18)11(17)6-9/h2-7,20H,8H2,1H3
InChIKeyQBCKLOBBSPWFIT-UHFFFAOYSA-N
MW492.78 g/mol
LogP3.86
Rot. Bonds6

About N-[5-bromo-2-(1-methyltetrazol-5-yl)sulfanylphenyl]-1-(3-chloro-4-fluorophenyl)methanesulfonamide

N-[5-bromo-2-(1-methyltetrazol-5-yl)sulfanylphenyl]-1-(3-chloro-4-fluorophenyl)methanesulfonamide (PubChem CID 166384491) has the molecular formula C15H12BrClFN5O2S2 and a molecular weight of 492.78 g/mol. Its IUPAC name is N-[5-bromo-2-(1-methyltetrazol-5-yl)sulfanylphenyl]-1-(3-chloro-4-fluorophenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[5-bromo-2-(1-methyltetrazol-5-yl)sulfanylphenyl]-1-(3-chloro-4-fluorophenyl)methanesulfonamide
PubChem CID166384491
Molecular FormulaC15H12BrClFN5O2S2
Molecular Weight492.78 g/mol
Exact Mass490.93
IUPAC NameN-[5-bromo-2-(1-methyltetrazol-5-yl)sulfanylphenyl]-1-(3-chloro-4-fluorophenyl)methanesulfonamide
SMILESCn1nnnc1Sc1ccc(Br)cc1NS(=O)(=O)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C15H12BrClFN5O2S2/c1-23-15(19-21-22-23)26-14-5-3-10(16)7-13(14)20-27(24,25)8-9-2-4-12(18)11(17)6-9/h2-7,20H,8H2,1H3
InChIKeyQBCKLOBBSPWFIT-UHFFFAOYSA-N
XLogP3.86
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.78
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-bromo-2-(1-methyltetrazol-5-yl)sulfanylphenyl]-1-(3-chloro-4-fluorophenyl)methanesulfonamide?
The IUPAC name of N-[5-bromo-2-(1-methyltetrazol-5-yl)sulfanylphenyl]-1-(3-chloro-4-fluorophenyl)methanesulfonamide (CID 166384491) is N-[5-bromo-2-(1-methyltetrazol-5-yl)sulfanylphenyl]-1-(3-chloro-4-fluorophenyl)methanesulfonamide.
What is the SMILES notation for N-[5-bromo-2-(1-methyltetrazol-5-yl)sulfanylphenyl]-1-(3-chloro-4-fluorophenyl)methanesulfonamide?
The canonical SMILES for N-[5-bromo-2-(1-methyltetrazol-5-yl)sulfanylphenyl]-1-(3-chloro-4-fluorophenyl)methanesulfonamide is Cn1nnnc1Sc1ccc(Br)cc1NS(=O)(=O)Cc1ccc(F)c(Cl)c1.
What is the InChIKey of N-[5-bromo-2-(1-methyltetrazol-5-yl)sulfanylphenyl]-1-(3-chloro-4-fluorophenyl)methanesulfonamide?
The InChIKey is QBCKLOBBSPWFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClFN5O2S2/c1-23-15(19-21-22-23)26-14-5-3-10(16)7-13(14)20-27(24,25)8-9-2-4-12(18)11(17)6-9/h2-7,20H,8H2,1H3.
What are the key properties of N-[5-bromo-2-(1-methyltetrazol-5-yl)sulfanylphenyl]-1-(3-chloro-4-fluorophenyl)methanesulfonamide?
N-[5-bromo-2-(1-methyltetrazol-5-yl)sulfanylphenyl]-1-(3-chloro-4-fluorophenyl)methanesulfonamide has a molecular weight of 492.78 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-bromo-2-(1-methyltetrazol-5-yl)sulfanylphenyl]-1-(3-chloro-4-fluorophenyl)methanesulfonamide is sourced from PubChem (CID 166384491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).