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

C19H18BrN7O4S — CID 67551649

IUPACN-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-5-(diethylsulfamoyl)-1,2-benzoxazole-3-carboxamide
SMILESCCN(CC)S(=O)(=O)c1ccc2onc(C(=O)Nc3ccc(Br)cc3-c3nn[nH]n3)c2c1
InChIInChI=1S/C19H18BrN7O4S/c1-3-27(4-2)32(29,30)12-6-8-16-14(10-12)17(24-31-16)19(28)21-15-7-5-11(20)9-13(15)18-22-25-26-23-18/h5-10H,3-4H2,1-2H3,(H,21,28)(H,22,23,25,26)
InChIKeyRTMZXDWRGMVRHD-UHFFFAOYSA-N
MW520.37 g/mol
LogP3.05
Rot. Bonds7

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

N-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-5-(diethylsulfamoyl)-1,2-benzoxazole-3-carboxamide (PubChem CID 67551649) has the molecular formula C19H18BrN7O4S and a molecular weight of 520.37 g/mol. Its IUPAC name is N-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-5-(diethylsulfamoyl)-1,2-benzoxazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-5-(diethylsulfamoyl)-1,2-benzoxazole-3-carboxamide
PubChem CID67551649
Molecular FormulaC19H18BrN7O4S
Molecular Weight520.37 g/mol
Exact Mass519.03
IUPAC NameN-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-5-(diethylsulfamoyl)-1,2-benzoxazole-3-carboxamide
SMILESCCN(CC)S(=O)(=O)c1ccc2onc(C(=O)Nc3ccc(Br)cc3-c3nn[nH]n3)c2c1
InChIInChI=1S/C19H18BrN7O4S/c1-3-27(4-2)32(29,30)12-6-8-16-14(10-12)17(24-31-16)19(28)21-15-7-5-11(20)9-13(15)18-22-25-26-23-18/h5-10H,3-4H2,1-2H3,(H,21,28)(H,22,23,25,26)
InChIKeyRTMZXDWRGMVRHD-UHFFFAOYSA-N
XLogP3.05
TPSA146.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.37
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5-acetamido-N-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-1,2-benzoxazole-3-carboxamide
CID 67551917
6-(benzenesulfonamido)-N-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-1,2-benzoxazole-3-carboxamide
CID 67551937
N-[4-chloro-2-(2H-tetrazol-5-yl)phenyl]-4-(dipropylsulfamoyl)benzamide
CID 42630773
N-(4-bromo-2-fluorophenyl)-5-(diethylsulfamoyl)-3-methyl-1-benzofuran-2-carboxamide
CID 4246541
5-bromo-N-[2-chloro-5-(diethylsulfamoyl)phenyl]-3-methyl-1-benzofuran-2-carboxamide
CID 55343089
4-(diethylsulfamoyl)-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide
CID 55700552
N-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-1-methyl-7-phenylindole-2-carboxamide
CID 67552441
3-bromo-N-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 54791626
4-(diethylsulfamoyl)-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzamide
CID 47728458
N-(2-bromo-4-methylphenyl)-5-(diethylsulfamoyl)-2-methylbenzamide
CID 26524150
N-(5-bromo-2-methoxyphenyl)-3-(diethylsulfamoyl)benzamide
CID 52707757
N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-3,4,5-trimethoxybenzamide
CID 2913924

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-5-(diethylsulfamoyl)-1,2-benzoxazole-3-carboxamide?
The IUPAC name of N-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-5-(diethylsulfamoyl)-1,2-benzoxazole-3-carboxamide (CID 67551649) is N-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-5-(diethylsulfamoyl)-1,2-benzoxazole-3-carboxamide.
What is the SMILES notation for N-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-5-(diethylsulfamoyl)-1,2-benzoxazole-3-carboxamide?
The canonical SMILES for N-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-5-(diethylsulfamoyl)-1,2-benzoxazole-3-carboxamide is CCN(CC)S(=O)(=O)c1ccc2onc(C(=O)Nc3ccc(Br)cc3-c3nn[nH]n3)c2c1.
What is the InChIKey of N-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-5-(diethylsulfamoyl)-1,2-benzoxazole-3-carboxamide?
The InChIKey is RTMZXDWRGMVRHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN7O4S/c1-3-27(4-2)32(29,30)12-6-8-16-14(10-12)17(24-31-16)19(28)21-15-7-5-11(20)9-13(15)18-22-25-26-23-18/h5-10H,3-4H2,1-2H3,(H,21,28)(H,22,23,25,26).
What are the key properties of N-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-5-(diethylsulfamoyl)-1,2-benzoxazole-3-carboxamide?
N-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-5-(diethylsulfamoyl)-1,2-benzoxazole-3-carboxamide has a molecular weight of 520.37 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-5-(diethylsulfamoyl)-1,2-benzoxazole-3-carboxamide is sourced from PubChem (CID 67551649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).