6-(benzenesulfonamido)-N-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-1,2-benzoxazole-3-carboxamide

C21H14BrN7O4S — CID 67551937

IUPAC6-(benzenesulfonamido)-N-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-1,2-benzoxazole-3-carboxamide
SMILESO=C(Nc1ccc(Br)cc1-c1nn[nH]n1)c1noc2cc(NS(=O)(=O)c3ccccc3)ccc12
InChIInChI=1S/C21H14BrN7O4S/c22-12-6-9-17(16(10-12)20-24-28-29-25-20)23-21(30)19-15-8-7-13(11-18(15)33-26-19)27-34(31,32)14-4-2-1-3-5-14/h1-11,27H,(H,23,30)(H,24,25,28,29)
InChIKeySSJONFCPWLXVCU-UHFFFAOYSA-N
MW540.36 g/mol
LogP3.82
Rot. Bonds6

About 6-(benzenesulfonamido)-N-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-1,2-benzoxazole-3-carboxamide

6-(benzenesulfonamido)-N-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-1,2-benzoxazole-3-carboxamide (PubChem CID 67551937) has the molecular formula C21H14BrN7O4S and a molecular weight of 540.36 g/mol. Its IUPAC name is 6-(benzenesulfonamido)-N-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-1,2-benzoxazole-3-carboxamide.

Molecular Properties

Compound Name6-(benzenesulfonamido)-N-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-1,2-benzoxazole-3-carboxamide
PubChem CID67551937
Molecular FormulaC21H14BrN7O4S
Molecular Weight540.36 g/mol
Exact Mass539.00
IUPAC Name6-(benzenesulfonamido)-N-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-1,2-benzoxazole-3-carboxamide
SMILESO=C(Nc1ccc(Br)cc1-c1nn[nH]n1)c1noc2cc(NS(=O)(=O)c3ccccc3)ccc12
InChIInChI=1S/C21H14BrN7O4S/c22-12-6-9-17(16(10-12)20-24-28-29-25-20)23-21(30)19-15-8-7-13(11-18(15)33-26-19)27-34(31,32)14-4-2-1-3-5-14/h1-11,27H,(H,23,30)(H,24,25,28,29)
InChIKeySSJONFCPWLXVCU-UHFFFAOYSA-N
XLogP3.82
TPSA155.76 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.36
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-1,2-benzoxazole-3-carboxamide
CID 67551375
5-acetamido-N-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-1,2-benzoxazole-3-carboxamide
CID 67551917
N-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-5-(diethylsulfamoyl)-1,2-benzoxazole-3-carboxamide
CID 67551649
N-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-1H-indole-2-carboxamide
CID 67552245
N-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-1-methyl-7-phenylindole-2-carboxamide
CID 67552441
2-(benzenesulfonamido)-N-(4-bromo-2-fluorophenyl)benzamide
CID 4223375
(E)-N-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-3-naphthalen-2-ylprop-2-enamide
CID 25064125
N-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylindole-2-carboxamide
CID 67552383
N-(4-bromo-2-methylphenyl)-4-(phenylsulfamoyl)benzamide
CID 51545693
N-(2-benzoyl-4-bromophenyl)-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 121043946
4-(benzenesulfonamido)-N-(3-bromophenyl)benzamide
CID 24643343
5-(benzenesulfonamido)-N-[4-[(4-bromophenyl)sulfamoyl]phenyl]-2-chlorobenzamide
CID 46778728

Frequently Asked Questions

What is the IUPAC name of 6-(benzenesulfonamido)-N-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-1,2-benzoxazole-3-carboxamide?
The IUPAC name of 6-(benzenesulfonamido)-N-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-1,2-benzoxazole-3-carboxamide (CID 67551937) is 6-(benzenesulfonamido)-N-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-1,2-benzoxazole-3-carboxamide.
What is the SMILES notation for 6-(benzenesulfonamido)-N-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-1,2-benzoxazole-3-carboxamide?
The canonical SMILES for 6-(benzenesulfonamido)-N-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-1,2-benzoxazole-3-carboxamide is O=C(Nc1ccc(Br)cc1-c1nn[nH]n1)c1noc2cc(NS(=O)(=O)c3ccccc3)ccc12.
What is the InChIKey of 6-(benzenesulfonamido)-N-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-1,2-benzoxazole-3-carboxamide?
The InChIKey is SSJONFCPWLXVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrN7O4S/c22-12-6-9-17(16(10-12)20-24-28-29-25-20)23-21(30)19-15-8-7-13(11-18(15)33-26-19)27-34(31,32)14-4-2-1-3-5-14/h1-11,27H,(H,23,30)(H,24,25,28,29).
What are the key properties of 6-(benzenesulfonamido)-N-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-1,2-benzoxazole-3-carboxamide?
6-(benzenesulfonamido)-N-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-1,2-benzoxazole-3-carboxamide has a molecular weight of 540.36 g/mol, XLogP of 3.82, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzenesulfonamido)-N-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-1,2-benzoxazole-3-carboxamide is sourced from PubChem (CID 67551937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).