1-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-6,7-dihydro-4H-3,1-benzoxazin-2-one

C21H26N2O6S — CID 69436750

IUPAC1-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-6,7-dihydro-4H-3,1-benzoxazin-2-one
SMILESCOc1ccc(OC)c(S(=O)(=O)N2CCC(N3C(=O)OCC4=CCCC=C43)CC2)c1
InChIInChI=1S/C21H26N2O6S/c1-27-17-7-8-19(28-2)20(13-17)30(25,26)22-11-9-16(10-12-22)23-18-6-4-3-5-15(18)14-29-21(23)24/h5-8,13,16H,3-4,9-12,14H2,1-2H3
InChIKeyMGCUIPKOWCPGQZ-UHFFFAOYSA-N
MW434.51 g/mol
LogP2.91
Rot. Bonds5

About 1-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-6,7-dihydro-4H-3,1-benzoxazin-2-one

1-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-6,7-dihydro-4H-3,1-benzoxazin-2-one (PubChem CID 69436750) has the molecular formula C21H26N2O6S and a molecular weight of 434.51 g/mol. Its IUPAC name is 1-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-6,7-dihydro-4H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name1-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-6,7-dihydro-4H-3,1-benzoxazin-2-one
PubChem CID69436750
Molecular FormulaC21H26N2O6S
Molecular Weight434.51 g/mol
Exact Mass434.15
IUPAC Name1-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-6,7-dihydro-4H-3,1-benzoxazin-2-one
SMILESCOc1ccc(OC)c(S(=O)(=O)N2CCC(N3C(=O)OCC4=CCCC=C43)CC2)c1
InChIInChI=1S/C21H26N2O6S/c1-27-17-7-8-19(28-2)20(13-17)30(25,26)22-11-9-16(10-12-22)23-18-6-4-3-5-15(18)14-29-21(23)24/h5-8,13,16H,3-4,9-12,14H2,1-2H3
InChIKeyMGCUIPKOWCPGQZ-UHFFFAOYSA-N
XLogP2.91
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-6,7-dihydro-4H-3,1-benzoxazin-2-one with MolForge

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Related Compounds

1-(2,5-dimethoxyphenyl)sulfonyl-4-(triazol-1-yl)piperidine
CID 121151428
1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 709843
1-cyclopropyl-4-(2,4-dimethoxyphenyl)sulfonylpiperazine
CID 110708580
6-chloro-1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 11270528
4-(2,5-dimethoxyphenyl)sulfonyl-1,4-thiazinane 1,1-dioxide
CID 110721462
1-(2,5-dimethoxyphenyl)sulfonyl-4-pyrrolidin-2-ylpiperidine
CID 120714214
N-cyclopropyl-1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 1093344
(2R)-N-cyclopropyl-2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8804115
4-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]sulfonylaniline
CID 2052121
4-(2,5-dimethoxyphenyl)sulfonyl-1,4-oxazepane
CID 4987826
(3S,4R)-1-(2,5-dimethoxyphenyl)sulfonylpyrrolidine-3,4-diol
CID 79410107
3-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-5-(3-methoxyphenyl)-1,2,4-oxadiazole
CID 53130800

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-6,7-dihydro-4H-3,1-benzoxazin-2-one?
The IUPAC name of 1-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-6,7-dihydro-4H-3,1-benzoxazin-2-one (CID 69436750) is 1-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-6,7-dihydro-4H-3,1-benzoxazin-2-one.
What is the SMILES notation for 1-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-6,7-dihydro-4H-3,1-benzoxazin-2-one?
The canonical SMILES for 1-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-6,7-dihydro-4H-3,1-benzoxazin-2-one is COc1ccc(OC)c(S(=O)(=O)N2CCC(N3C(=O)OCC4=CCCC=C43)CC2)c1.
What is the InChIKey of 1-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-6,7-dihydro-4H-3,1-benzoxazin-2-one?
The InChIKey is MGCUIPKOWCPGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O6S/c1-27-17-7-8-19(28-2)20(13-17)30(25,26)22-11-9-16(10-12-22)23-18-6-4-3-5-15(18)14-29-21(23)24/h5-8,13,16H,3-4,9-12,14H2,1-2H3.
What are the key properties of 1-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-6,7-dihydro-4H-3,1-benzoxazin-2-one?
1-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-6,7-dihydro-4H-3,1-benzoxazin-2-one has a molecular weight of 434.51 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-6,7-dihydro-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 69436750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).