2-bromo-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-4,6-difluorobenzenesulfonamide

C16H12BrF2N5O2S — CID 25335046

IUPAC2-bromo-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-4,6-difluorobenzenesulfonamide
SMILESO=S(=O)(Nc1cccc(-c2nnnn2C2CC2)c1)c1c(F)cc(F)cc1Br
InChIInChI=1S/C16H12BrF2N5O2S/c17-13-7-10(18)8-14(19)15(13)27(25,26)21-11-3-1-2-9(6-11)16-20-22-23-24(16)12-4-5-12/h1-3,6-8,12,21H,4-5H2
InChIKeyKCOXMLJXKIVSIK-UHFFFAOYSA-N
MW456.27 g/mol
LogP3.52
Rot. Bonds5

About 2-bromo-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-4,6-difluorobenzenesulfonamide

2-bromo-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-4,6-difluorobenzenesulfonamide (PubChem CID 25335046) has the molecular formula C16H12BrF2N5O2S and a molecular weight of 456.27 g/mol. Its IUPAC name is 2-bromo-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-4,6-difluorobenzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-4,6-difluorobenzenesulfonamide
PubChem CID25335046
Molecular FormulaC16H12BrF2N5O2S
Molecular Weight456.27 g/mol
Exact Mass454.99
IUPAC Name2-bromo-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-4,6-difluorobenzenesulfonamide
SMILESO=S(=O)(Nc1cccc(-c2nnnn2C2CC2)c1)c1c(F)cc(F)cc1Br
InChIInChI=1S/C16H12BrF2N5O2S/c17-13-7-10(18)8-14(19)15(13)27(25,26)21-11-3-1-2-9(6-11)16-20-22-23-24(16)12-4-5-12/h1-3,6-8,12,21H,4-5H2
InChIKeyKCOXMLJXKIVSIK-UHFFFAOYSA-N
XLogP3.52
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.27
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-4,6-difluorobenzenesulfonamide?
The IUPAC name of 2-bromo-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-4,6-difluorobenzenesulfonamide (CID 25335046) is 2-bromo-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-4,6-difluorobenzenesulfonamide.
What is the SMILES notation for 2-bromo-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-4,6-difluorobenzenesulfonamide?
The canonical SMILES for 2-bromo-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-4,6-difluorobenzenesulfonamide is O=S(=O)(Nc1cccc(-c2nnnn2C2CC2)c1)c1c(F)cc(F)cc1Br.
What is the InChIKey of 2-bromo-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-4,6-difluorobenzenesulfonamide?
The InChIKey is KCOXMLJXKIVSIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrF2N5O2S/c17-13-7-10(18)8-14(19)15(13)27(25,26)21-11-3-1-2-9(6-11)16-20-22-23-24(16)12-4-5-12/h1-3,6-8,12,21H,4-5H2.
What are the key properties of 2-bromo-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-4,6-difluorobenzenesulfonamide?
2-bromo-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-4,6-difluorobenzenesulfonamide has a molecular weight of 456.27 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 2-bromo-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-4,6-difluorobenzenesulfonamide is sourced from PubChem (CID 25335046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).