methyl 4-[1-(4-ethoxyphenyl)sulfonylpiperidine-4-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate

C24H28N2O7S — CID 133163363

IUPACmethyl 4-[1-(4-ethoxyphenyl)sulfonylpiperidine-4-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
SMILESCCOc1ccc(S(=O)(=O)N2CCC(C(=O)N3CC(C(=O)OC)Oc4ccccc43)CC2)cc1
InChIInChI=1S/C24H28N2O7S/c1-3-32-18-8-10-19(11-9-18)34(29,30)25-14-12-17(13-15-25)23(27)26-16-22(24(28)31-2)33-21-7-5-4-6-20(21)26/h4-11,17,22H,3,12-16H2,1-2H3
InChIKeyUYOXBCQJBNSPPO-UHFFFAOYSA-N
MW488.56 g/mol
LogP2.45
Rot. Bonds6

About methyl 4-[1-(4-ethoxyphenyl)sulfonylpiperidine-4-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate

methyl 4-[1-(4-ethoxyphenyl)sulfonylpiperidine-4-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate (PubChem CID 133163363) has the molecular formula C24H28N2O7S and a molecular weight of 488.56 g/mol. Its IUPAC name is methyl 4-[1-(4-ethoxyphenyl)sulfonylpiperidine-4-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[1-(4-ethoxyphenyl)sulfonylpiperidine-4-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
PubChem CID133163363
Molecular FormulaC24H28N2O7S
Molecular Weight488.56 g/mol
Exact Mass488.16
IUPAC Namemethyl 4-[1-(4-ethoxyphenyl)sulfonylpiperidine-4-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
SMILESCCOc1ccc(S(=O)(=O)N2CCC(C(=O)N3CC(C(=O)OC)Oc4ccccc43)CC2)cc1
InChIInChI=1S/C24H28N2O7S/c1-3-32-18-8-10-19(11-9-18)34(29,30)25-14-12-17(13-15-25)23(27)26-16-22(24(28)31-2)33-21-7-5-4-6-20(21)26/h4-11,17,22H,3,12-16H2,1-2H3
InChIKeyUYOXBCQJBNSPPO-UHFFFAOYSA-N
XLogP2.45
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.56
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 4-[1-(4-ethoxyphenyl)sulfonylpiperidine-4-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate with MolForge

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Related Compounds

methyl (2R)-4-[(3R)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 100800661
methyl (2R)-4-[(3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 125049670
methyl (2S)-4-[1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 100799721
methyl (2R)-4-[1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 100799724
methyl (2R)-4-[(3S)-1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 125048331
methyl (2S)-4-(cyclopropanecarbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 94014506
methyl (2S)-4-[1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-4-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 100800207
methyl (2S)-4-[2-[cyclohexyl-(4-ethoxyphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 100797629
methyl 4-[2-[cyclohexyl-(4-ethoxyphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 133159320
4-[1-(benzenesulfonyl)piperidine-4-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133159382
(2S)-4-[1-(4-chlorophenyl)sulfonylpiperidine-4-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100798876
methyl 4-[3-(4-morpholin-4-ylsulfonylphenyl)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 133239365

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(4-ethoxyphenyl)sulfonylpiperidine-4-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The IUPAC name of methyl 4-[1-(4-ethoxyphenyl)sulfonylpiperidine-4-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate (CID 133163363) is methyl 4-[1-(4-ethoxyphenyl)sulfonylpiperidine-4-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate.
What is the SMILES notation for methyl 4-[1-(4-ethoxyphenyl)sulfonylpiperidine-4-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The canonical SMILES for methyl 4-[1-(4-ethoxyphenyl)sulfonylpiperidine-4-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate is CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N3CC(C(=O)OC)Oc4ccccc43)CC2)cc1.
What is the InChIKey of methyl 4-[1-(4-ethoxyphenyl)sulfonylpiperidine-4-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The InChIKey is UYOXBCQJBNSPPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O7S/c1-3-32-18-8-10-19(11-9-18)34(29,30)25-14-12-17(13-15-25)23(27)26-16-22(24(28)31-2)33-21-7-5-4-6-20(21)26/h4-11,17,22H,3,12-16H2,1-2H3.
What are the key properties of methyl 4-[1-(4-ethoxyphenyl)sulfonylpiperidine-4-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
methyl 4-[1-(4-ethoxyphenyl)sulfonylpiperidine-4-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate has a molecular weight of 488.56 g/mol, XLogP of 2.45, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(4-ethoxyphenyl)sulfonylpiperidine-4-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate is sourced from PubChem (CID 133163363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).