3-bromo-N-[4-(1-cyclopropyltetrazol-5-yl)phenyl]-4-methoxybenzenesulfonamide

C17H16BrN5O3S — CID 36590994

IUPAC3-bromo-N-[4-(1-cyclopropyltetrazol-5-yl)phenyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(-c3nnnn3C3CC3)cc2)cc1Br
InChIInChI=1S/C17H16BrN5O3S/c1-26-16-9-8-14(10-15(16)18)27(24,25)20-12-4-2-11(3-5-12)17-19-21-22-23(17)13-6-7-13/h2-5,8-10,13,20H,6-7H2,1H3
InChIKeyGWUXZPLFNOTIQF-UHFFFAOYSA-N
MW450.32 g/mol
LogP3.25
Rot. Bonds6

About 3-bromo-N-[4-(1-cyclopropyltetrazol-5-yl)phenyl]-4-methoxybenzenesulfonamide

3-bromo-N-[4-(1-cyclopropyltetrazol-5-yl)phenyl]-4-methoxybenzenesulfonamide (PubChem CID 36590994) has the molecular formula C17H16BrN5O3S and a molecular weight of 450.32 g/mol. Its IUPAC name is 3-bromo-N-[4-(1-cyclopropyltetrazol-5-yl)phenyl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound Name3-bromo-N-[4-(1-cyclopropyltetrazol-5-yl)phenyl]-4-methoxybenzenesulfonamide
PubChem CID36590994
Molecular FormulaC17H16BrN5O3S
Molecular Weight450.32 g/mol
Exact Mass449.02
IUPAC Name3-bromo-N-[4-(1-cyclopropyltetrazol-5-yl)phenyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(-c3nnnn3C3CC3)cc2)cc1Br
InChIInChI=1S/C17H16BrN5O3S/c1-26-16-9-8-14(10-15(16)18)27(24,25)20-12-4-2-11(3-5-12)17-19-21-22-23(17)13-6-7-13/h2-5,8-10,13,20H,6-7H2,1H3
InChIKeyGWUXZPLFNOTIQF-UHFFFAOYSA-N
XLogP3.25
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.32
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-bromo-4-methoxy-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]benzenesulfonamide
CID 39361432
3-cyano-N-[4-(1-cyclopropyltetrazol-5-yl)phenyl]benzenesulfonamide
CID 134027999
N-[4-(1-cyclopropyltetrazol-5-yl)phenyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 134028009
N-[4-(1-cyclopropyltetrazol-5-yl)phenyl]-2,4-difluorobenzenesulfonamide
CID 36590901
3-bromo-4-methoxy-N-(4-morpholin-4-ylsulfonylphenyl)benzenesulfonamide
CID 1349058
4-(1-cyclopropyltetrazol-5-yl)-N-methylaniline
CID 63090376
3-bromo-N-(2,3-dihydro-1H-inden-5-yl)-4-methoxybenzenesulfonamide
CID 4816110
5-[(3-bromo-4-methoxyphenyl)sulfonylamino]-2-methoxybenzenesulfonamide
CID 4832626
3-bromo-N-[4-[(2R)-butan-2-yl]phenyl]-4-methoxybenzenesulfonamide
CID 2697059
3,4-dimethoxy-N-[4-(4-methylanilino)phenyl]benzenesulfonamide
CID 112986058
2-bromo-5-[1-(4-methylcyclohexyl)tetrazol-5-yl]aniline
CID 61376603
4-methoxy-3-methyl-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]benzenesulfonamide
CID 126126840

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[4-(1-cyclopropyltetrazol-5-yl)phenyl]-4-methoxybenzenesulfonamide?
The IUPAC name of 3-bromo-N-[4-(1-cyclopropyltetrazol-5-yl)phenyl]-4-methoxybenzenesulfonamide (CID 36590994) is 3-bromo-N-[4-(1-cyclopropyltetrazol-5-yl)phenyl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for 3-bromo-N-[4-(1-cyclopropyltetrazol-5-yl)phenyl]-4-methoxybenzenesulfonamide?
The canonical SMILES for 3-bromo-N-[4-(1-cyclopropyltetrazol-5-yl)phenyl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)Nc2ccc(-c3nnnn3C3CC3)cc2)cc1Br.
What is the InChIKey of 3-bromo-N-[4-(1-cyclopropyltetrazol-5-yl)phenyl]-4-methoxybenzenesulfonamide?
The InChIKey is GWUXZPLFNOTIQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN5O3S/c1-26-16-9-8-14(10-15(16)18)27(24,25)20-12-4-2-11(3-5-12)17-19-21-22-23(17)13-6-7-13/h2-5,8-10,13,20H,6-7H2,1H3.
What are the key properties of 3-bromo-N-[4-(1-cyclopropyltetrazol-5-yl)phenyl]-4-methoxybenzenesulfonamide?
3-bromo-N-[4-(1-cyclopropyltetrazol-5-yl)phenyl]-4-methoxybenzenesulfonamide has a molecular weight of 450.32 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[4-(1-cyclopropyltetrazol-5-yl)phenyl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 36590994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).