3-methyl-N-[oxan-4-yl(pyridin-3-yl)methyl]-2-oxo-1,3-benzoxazole-5-sulfonamide

C19H21N3O5S — CID 91629857

IUPAC3-methyl-N-[oxan-4-yl(pyridin-3-yl)methyl]-2-oxo-1,3-benzoxazole-5-sulfonamide
SMILESCn1c(=O)oc2ccc(S(=O)(=O)NC(c3cccnc3)C3CCOCC3)cc21
InChIInChI=1S/C19H21N3O5S/c1-22-16-11-15(4-5-17(16)27-19(22)23)28(24,25)21-18(13-6-9-26-10-7-13)14-3-2-8-20-12-14/h2-5,8,11-13,18,21H,6-7,9-10H2,1H3
InChIKeySWXXVMJTLOKTAN-UHFFFAOYSA-N
MW403.46 g/mol
LogP1.97
Rot. Bonds5

About 3-methyl-N-[oxan-4-yl(pyridin-3-yl)methyl]-2-oxo-1,3-benzoxazole-5-sulfonamide

3-methyl-N-[oxan-4-yl(pyridin-3-yl)methyl]-2-oxo-1,3-benzoxazole-5-sulfonamide (PubChem CID 91629857) has the molecular formula C19H21N3O5S and a molecular weight of 403.46 g/mol. Its IUPAC name is 3-methyl-N-[oxan-4-yl(pyridin-3-yl)methyl]-2-oxo-1,3-benzoxazole-5-sulfonamide.

Molecular Properties

Compound Name3-methyl-N-[oxan-4-yl(pyridin-3-yl)methyl]-2-oxo-1,3-benzoxazole-5-sulfonamide
PubChem CID91629857
Molecular FormulaC19H21N3O5S
Molecular Weight403.46 g/mol
Exact Mass403.12
IUPAC Name3-methyl-N-[oxan-4-yl(pyridin-3-yl)methyl]-2-oxo-1,3-benzoxazole-5-sulfonamide
SMILESCn1c(=O)oc2ccc(S(=O)(=O)NC(c3cccnc3)C3CCOCC3)cc21
InChIInChI=1S/C19H21N3O5S/c1-22-16-11-15(4-5-17(16)27-19(22)23)28(24,25)21-18(13-6-9-26-10-7-13)14-3-2-8-20-12-14/h2-5,8,11-13,18,21H,6-7,9-10H2,1H3
InChIKeySWXXVMJTLOKTAN-UHFFFAOYSA-N
XLogP1.97
TPSA103.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[oxan-4-yl(pyridin-3-yl)methyl]-2-oxo-1,3-benzoxazole-5-sulfonamide?
The IUPAC name of 3-methyl-N-[oxan-4-yl(pyridin-3-yl)methyl]-2-oxo-1,3-benzoxazole-5-sulfonamide (CID 91629857) is 3-methyl-N-[oxan-4-yl(pyridin-3-yl)methyl]-2-oxo-1,3-benzoxazole-5-sulfonamide.
What is the SMILES notation for 3-methyl-N-[oxan-4-yl(pyridin-3-yl)methyl]-2-oxo-1,3-benzoxazole-5-sulfonamide?
The canonical SMILES for 3-methyl-N-[oxan-4-yl(pyridin-3-yl)methyl]-2-oxo-1,3-benzoxazole-5-sulfonamide is Cn1c(=O)oc2ccc(S(=O)(=O)NC(c3cccnc3)C3CCOCC3)cc21.
What is the InChIKey of 3-methyl-N-[oxan-4-yl(pyridin-3-yl)methyl]-2-oxo-1,3-benzoxazole-5-sulfonamide?
The InChIKey is SWXXVMJTLOKTAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5S/c1-22-16-11-15(4-5-17(16)27-19(22)23)28(24,25)21-18(13-6-9-26-10-7-13)14-3-2-8-20-12-14/h2-5,8,11-13,18,21H,6-7,9-10H2,1H3.
What are the key properties of 3-methyl-N-[oxan-4-yl(pyridin-3-yl)methyl]-2-oxo-1,3-benzoxazole-5-sulfonamide?
3-methyl-N-[oxan-4-yl(pyridin-3-yl)methyl]-2-oxo-1,3-benzoxazole-5-sulfonamide has a molecular weight of 403.46 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[oxan-4-yl(pyridin-3-yl)methyl]-2-oxo-1,3-benzoxazole-5-sulfonamide is sourced from PubChem (CID 91629857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).