1-[1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one

C26H29N3O4S — CID 11306131

IUPAC1-[1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one
SMILESCc1cccc2c1N(C1CCN(S(=O)(=O)c3cccc4c(N(C)C)cccc34)CC1)C(=O)OC2
InChIInChI=1S/C26H29N3O4S/c1-18-7-4-8-19-17-33-26(30)29(25(18)19)20-13-15-28(16-14-20)34(31,32)24-12-6-9-21-22(24)10-5-11-23(21)27(2)3/h4-12,20H,13-17H2,1-3H3
InChIKeyPDXGTMPIVRHRAG-UHFFFAOYSA-N
MW479.60 g/mol
LogP4.52
Rot. Bonds4

About 1-[1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one

1-[1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one (PubChem CID 11306131) has the molecular formula C26H29N3O4S and a molecular weight of 479.60 g/mol. Its IUPAC name is 1-[1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name1-[1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one
PubChem CID11306131
Molecular FormulaC26H29N3O4S
Molecular Weight479.60 g/mol
Exact Mass479.19
IUPAC Name1-[1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one
SMILESCc1cccc2c1N(C1CCN(S(=O)(=O)c3cccc4c(N(C)C)cccc34)CC1)C(=O)OC2
InChIInChI=1S/C26H29N3O4S/c1-18-7-4-8-19-17-33-26(30)29(25(18)19)20-13-15-28(16-14-20)34(31,32)24-12-6-9-21-22(24)10-5-11-23(21)27(2)3/h4-12,20H,13-17H2,1-3H3
InChIKeyPDXGTMPIVRHRAG-UHFFFAOYSA-N
XLogP4.52
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one?
The IUPAC name of 1-[1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one (CID 11306131) is 1-[1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one.
What is the SMILES notation for 1-[1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one?
The canonical SMILES for 1-[1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one is Cc1cccc2c1N(C1CCN(S(=O)(=O)c3cccc4c(N(C)C)cccc34)CC1)C(=O)OC2.
What is the InChIKey of 1-[1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one?
The InChIKey is PDXGTMPIVRHRAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4S/c1-18-7-4-8-19-17-33-26(30)29(25(18)19)20-13-15-28(16-14-20)34(31,32)24-12-6-9-21-22(24)10-5-11-23(21)27(2)3/h4-12,20H,13-17H2,1-3H3.
What are the key properties of 1-[1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one?
1-[1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one has a molecular weight of 479.60 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 11306131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).