6-amino-1-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one

C23H23N3O4S — CID 89125963

IUPAC6-amino-1-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one
SMILESNc1ccc2c(c1)COC(=O)N2C1CCN(S(=O)(=O)c2cccc3ccccc23)CC1
InChIInChI=1S/C23H23N3O4S/c24-18-8-9-21-17(14-18)15-30-23(27)26(21)19-10-12-25(13-11-19)31(28,29)22-7-3-5-16-4-1-2-6-20(16)22/h1-9,14,19H,10-13,15,24H2
InChIKeyQNFVUQHAWCOIHH-UHFFFAOYSA-N
MW437.52 g/mol
LogP3.73
Rot. Bonds3

About 6-amino-1-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one

6-amino-1-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one (PubChem CID 89125963) has the molecular formula C23H23N3O4S and a molecular weight of 437.52 g/mol. Its IUPAC name is 6-amino-1-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name6-amino-1-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one
PubChem CID89125963
Molecular FormulaC23H23N3O4S
Molecular Weight437.52 g/mol
Exact Mass437.14
IUPAC Name6-amino-1-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one
SMILESNc1ccc2c(c1)COC(=O)N2C1CCN(S(=O)(=O)c2cccc3ccccc23)CC1
InChIInChI=1S/C23H23N3O4S/c24-18-8-9-21-17(14-18)15-30-23(27)26(21)19-10-12-25(13-11-19)31(28,29)22-7-3-5-16-4-1-2-6-20(16)22/h1-9,14,19H,10-13,15,24H2
InChIKeyQNFVUQHAWCOIHH-UHFFFAOYSA-N
XLogP3.73
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

6-fluoro-1-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one
CID 68532811
6,7-difluoro-1-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one
CID 68527661
1-[1-(4-amino-2-chlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 89125976
1-[1-(5-chloronaphthalen-1-yl)sulfonylpiperidin-4-yl]-6-fluoro-4H-3,1-benzoxazin-2-one
CID 68531348
6-methyl-1-[1-(4-methylnaphthalen-1-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 68525207
8-methoxy-1-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one
CID 68527761
1-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one
CID 58792703
3-[(3S)-1-naphthalen-1-ylsulfonylpyrrolidin-3-yl]-1,3-oxazolidine-2,4-dione
CID 100728730
2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonylbenzoic acid
CID 142998166
1-[1-(4-chloronaphthalen-1-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 68529352
6-bromo-1-[1-(2,3-dichlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 58792707
6-fluoro-1-[1-(2-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 68526294

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one?
The IUPAC name of 6-amino-1-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one (CID 89125963) is 6-amino-1-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one.
What is the SMILES notation for 6-amino-1-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one?
The canonical SMILES for 6-amino-1-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one is Nc1ccc2c(c1)COC(=O)N2C1CCN(S(=O)(=O)c2cccc3ccccc23)CC1.
What is the InChIKey of 6-amino-1-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one?
The InChIKey is QNFVUQHAWCOIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4S/c24-18-8-9-21-17(14-18)15-30-23(27)26(21)19-10-12-25(13-11-19)31(28,29)22-7-3-5-16-4-1-2-6-20(16)22/h1-9,14,19H,10-13,15,24H2.
What are the key properties of 6-amino-1-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one?
6-amino-1-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one has a molecular weight of 437.52 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 89125963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).