3-methyl-2-oxo-N-[3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-1,3-benzoxazole-6-sulfonamide

C22H23N3O5S — CID 3241000

IUPAC3-methyl-2-oxo-N-[3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-1,3-benzoxazole-6-sulfonamide
SMILESCn1c(=O)oc2cc(S(=O)(=O)NCCC(=O)N3CC=C(c4ccccc4)CC3)ccc21
InChIInChI=1S/C22H23N3O5S/c1-24-19-8-7-18(15-20(19)30-22(24)27)31(28,29)23-12-9-21(26)25-13-10-17(11-14-25)16-5-3-2-4-6-16/h2-8,10,15,23H,9,11-14H2,1H3
InChIKeyRMMLZZIRPNZYPQ-UHFFFAOYSA-N
MW441.51 g/mol
LogP2.12
Rot. Bonds6

About 3-methyl-2-oxo-N-[3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-1,3-benzoxazole-6-sulfonamide

3-methyl-2-oxo-N-[3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-1,3-benzoxazole-6-sulfonamide (PubChem CID 3241000) has the molecular formula C22H23N3O5S and a molecular weight of 441.51 g/mol. Its IUPAC name is 3-methyl-2-oxo-N-[3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-1,3-benzoxazole-6-sulfonamide.

Molecular Properties

Compound Name3-methyl-2-oxo-N-[3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-1,3-benzoxazole-6-sulfonamide
PubChem CID3241000
Molecular FormulaC22H23N3O5S
Molecular Weight441.51 g/mol
Exact Mass441.14
IUPAC Name3-methyl-2-oxo-N-[3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-1,3-benzoxazole-6-sulfonamide
SMILESCn1c(=O)oc2cc(S(=O)(=O)NCCC(=O)N3CC=C(c4ccccc4)CC3)ccc21
InChIInChI=1S/C22H23N3O5S/c1-24-19-8-7-18(15-20(19)30-22(24)27)31(28,29)23-12-9-21(26)25-13-10-17(11-14-25)16-5-3-2-4-6-16/h2-8,10,15,23H,9,11-14H2,1H3
InChIKeyRMMLZZIRPNZYPQ-UHFFFAOYSA-N
XLogP2.12
TPSA101.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-oxo-N-[3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-1,3-benzoxazole-6-sulfonamide?
The IUPAC name of 3-methyl-2-oxo-N-[3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-1,3-benzoxazole-6-sulfonamide (CID 3241000) is 3-methyl-2-oxo-N-[3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-1,3-benzoxazole-6-sulfonamide.
What is the SMILES notation for 3-methyl-2-oxo-N-[3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-1,3-benzoxazole-6-sulfonamide?
The canonical SMILES for 3-methyl-2-oxo-N-[3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-1,3-benzoxazole-6-sulfonamide is Cn1c(=O)oc2cc(S(=O)(=O)NCCC(=O)N3CC=C(c4ccccc4)CC3)ccc21.
What is the InChIKey of 3-methyl-2-oxo-N-[3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-1,3-benzoxazole-6-sulfonamide?
The InChIKey is RMMLZZIRPNZYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5S/c1-24-19-8-7-18(15-20(19)30-22(24)27)31(28,29)23-12-9-21(26)25-13-10-17(11-14-25)16-5-3-2-4-6-16/h2-8,10,15,23H,9,11-14H2,1H3.
What are the key properties of 3-methyl-2-oxo-N-[3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-1,3-benzoxazole-6-sulfonamide?
3-methyl-2-oxo-N-[3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-1,3-benzoxazole-6-sulfonamide has a molecular weight of 441.51 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-oxo-N-[3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-1,3-benzoxazole-6-sulfonamide is sourced from PubChem (CID 3241000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).