N-(1-benzylpiperidin-4-yl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide

C20H23N3O4S — CID 2036437

IUPACN-(1-benzylpiperidin-4-yl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
SMILESCn1c(=O)oc2cc(S(=O)(=O)NC3CCN(Cc4ccccc4)CC3)ccc21
InChIInChI=1S/C20H23N3O4S/c1-22-18-8-7-17(13-19(18)27-20(22)24)28(25,26)21-16-9-11-23(12-10-16)14-15-5-3-2-4-6-15/h2-8,13,16,21H,9-12,14H2,1H3
InChIKeyYJGLJCKFGWIIPL-UHFFFAOYSA-N
MW401.49 g/mol
LogP2.07
Rot. Bonds5

About N-(1-benzylpiperidin-4-yl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide

N-(1-benzylpiperidin-4-yl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide (PubChem CID 2036437) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
PubChem CID2036437
Molecular FormulaC20H23N3O4S
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC NameN-(1-benzylpiperidin-4-yl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
SMILESCn1c(=O)oc2cc(S(=O)(=O)NC3CCN(Cc4ccccc4)CC3)ccc21
InChIInChI=1S/C20H23N3O4S/c1-22-18-8-7-17(13-19(18)27-20(22)24)28(25,26)21-16-9-11-23(12-10-16)14-15-5-3-2-4-6-15/h2-8,13,16,21H,9-12,14H2,1H3
InChIKeyYJGLJCKFGWIIPL-UHFFFAOYSA-N
XLogP2.07
TPSA84.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide (CID 2036437) is N-(1-benzylpiperidin-4-yl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide is Cn1c(=O)oc2cc(S(=O)(=O)NC3CCN(Cc4ccccc4)CC3)ccc21.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide?
The InChIKey is YJGLJCKFGWIIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4S/c1-22-18-8-7-17(13-19(18)27-20(22)24)28(25,26)21-16-9-11-23(12-10-16)14-15-5-3-2-4-6-15/h2-8,13,16,21H,9-12,14H2,1H3.
What are the key properties of N-(1-benzylpiperidin-4-yl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide?
N-(1-benzylpiperidin-4-yl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide has a molecular weight of 401.49 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide is sourced from PubChem (CID 2036437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).