N-[5-[(2,6-dimethylphenyl)sulfamoyl]-6-methoxy-3-pyridinyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

C22H24N4O5S — CID 166752176

IUPACN-[5-[(2,6-dimethylphenyl)sulfamoyl]-6-methoxy-3-pyridinyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESCOc1ncc(NC(=O)c2noc3c2CCCC3)cc1S(=O)(=O)Nc1c(C)cccc1C
InChIInChI=1S/C22H24N4O5S/c1-13-7-6-8-14(2)19(13)26-32(28,29)18-11-15(12-23-22(18)30-3)24-21(27)20-16-9-4-5-10-17(16)31-25-20/h6-8,11-12,26H,4-5,9-10H2,1-3H3,(H,24,27)
InChIKeyRAZSWLVSQXXZID-UHFFFAOYSA-N
MW456.52 g/mol
LogP3.63
Rot. Bonds6

About N-[5-[(2,6-dimethylphenyl)sulfamoyl]-6-methoxy-3-pyridinyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

N-[5-[(2,6-dimethylphenyl)sulfamoyl]-6-methoxy-3-pyridinyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (PubChem CID 166752176) has the molecular formula C22H24N4O5S and a molecular weight of 456.52 g/mol. Its IUPAC name is N-[5-[(2,6-dimethylphenyl)sulfamoyl]-6-methoxy-3-pyridinyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.

Molecular Properties

Compound NameN-[5-[(2,6-dimethylphenyl)sulfamoyl]-6-methoxy-3-pyridinyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
PubChem CID166752176
Molecular FormulaC22H24N4O5S
Molecular Weight456.52 g/mol
Exact Mass456.15
IUPAC NameN-[5-[(2,6-dimethylphenyl)sulfamoyl]-6-methoxy-3-pyridinyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESCOc1ncc(NC(=O)c2noc3c2CCCC3)cc1S(=O)(=O)Nc1c(C)cccc1C
InChIInChI=1S/C22H24N4O5S/c1-13-7-6-8-14(2)19(13)26-32(28,29)18-11-15(12-23-22(18)30-3)24-21(27)20-16-9-4-5-10-17(16)31-25-20/h6-8,11-12,26H,4-5,9-10H2,1-3H3,(H,24,27)
InChIKeyRAZSWLVSQXXZID-UHFFFAOYSA-N
XLogP3.63
TPSA123.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(2,6-dimethylphenyl)sulfamoyl]-6-methoxy-3-pyridinyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The IUPAC name of N-[5-[(2,6-dimethylphenyl)sulfamoyl]-6-methoxy-3-pyridinyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (CID 166752176) is N-[5-[(2,6-dimethylphenyl)sulfamoyl]-6-methoxy-3-pyridinyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.
What is the SMILES notation for N-[5-[(2,6-dimethylphenyl)sulfamoyl]-6-methoxy-3-pyridinyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The canonical SMILES for N-[5-[(2,6-dimethylphenyl)sulfamoyl]-6-methoxy-3-pyridinyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is COc1ncc(NC(=O)c2noc3c2CCCC3)cc1S(=O)(=O)Nc1c(C)cccc1C.
What is the InChIKey of N-[5-[(2,6-dimethylphenyl)sulfamoyl]-6-methoxy-3-pyridinyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The InChIKey is RAZSWLVSQXXZID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O5S/c1-13-7-6-8-14(2)19(13)26-32(28,29)18-11-15(12-23-22(18)30-3)24-21(27)20-16-9-4-5-10-17(16)31-25-20/h6-8,11-12,26H,4-5,9-10H2,1-3H3,(H,24,27).
What are the key properties of N-[5-[(2,6-dimethylphenyl)sulfamoyl]-6-methoxy-3-pyridinyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
N-[5-[(2,6-dimethylphenyl)sulfamoyl]-6-methoxy-3-pyridinyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide has a molecular weight of 456.52 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2,6-dimethylphenyl)sulfamoyl]-6-methoxy-3-pyridinyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is sourced from PubChem (CID 166752176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).