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

C23H26N2O6S — CID 125049670

IUPACmethyl (2R)-4-[(3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
SMILESCOC(=O)[C@H]1CN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)c2ccccc2O1
InChIInChI=1S/C23H26N2O6S/c1-16-9-11-18(12-10-16)32(28,29)24-13-5-6-17(14-24)22(26)25-15-21(23(27)30-2)31-20-8-4-3-7-19(20)25/h3-4,7-12,17,21H,5-6,13-15H2,1-2H3/t17-,21+/m0/s1
InChIKeyQERSFUKFXQSODE-LAUBAEHRSA-N
MW458.54 g/mol
LogP2.36
Rot. Bonds4

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

methyl (2R)-4-[(3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate (PubChem CID 125049670) has the molecular formula C23H26N2O6S and a molecular weight of 458.54 g/mol. Its IUPAC name is methyl (2R)-4-[(3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-4-[(3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
PubChem CID125049670
Molecular FormulaC23H26N2O6S
Molecular Weight458.54 g/mol
Exact Mass458.15
IUPAC Namemethyl (2R)-4-[(3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
SMILESCOC(=O)[C@H]1CN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)c2ccccc2O1
InChIInChI=1S/C23H26N2O6S/c1-16-9-11-18(12-10-16)32(28,29)24-13-5-6-17(14-24)22(26)25-15-21(23(27)30-2)31-20-8-4-3-7-19(20)25/h3-4,7-12,17,21H,5-6,13-15H2,1-2H3/t17-,21+/m0/s1
InChIKeyQERSFUKFXQSODE-LAUBAEHRSA-N
XLogP2.36
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-fluorophenyl)sulfonylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 125048331
methyl 4-[1-(4-ethoxyphenyl)sulfonylpiperidine-4-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 133163363
(2S)-4-[(3R)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100800668
(2S)-4-[(3S)-1-(benzenesulfonyl)piperidine-3-carbonyl]-N-benzyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125048255
methyl (2S)-4-(cyclopropanecarbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 94014506
(2S)-N-benzyl-4-[(3R)-1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100800312
methyl (2S)-4-[1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-4-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 100800207
(2R)-4-[(3R)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125049222
N-benzyl-4-[1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133159756
(2S)-4-[(3R)-1-(2,5-dimethylphenyl)sulfonylpiperidine-3-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100779821
(2R)-4-[(3S)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125050247

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-4-[(3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The IUPAC name of methyl (2R)-4-[(3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate (CID 125049670) is methyl (2R)-4-[(3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate.
What is the SMILES notation for methyl (2R)-4-[(3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The canonical SMILES for methyl (2R)-4-[(3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate is COC(=O)[C@H]1CN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)c2ccccc2O1.
What is the InChIKey of methyl (2R)-4-[(3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The InChIKey is QERSFUKFXQSODE-LAUBAEHRSA-N. The full InChI is InChI=1S/C23H26N2O6S/c1-16-9-11-18(12-10-16)32(28,29)24-13-5-6-17(14-24)22(26)25-15-21(23(27)30-2)31-20-8-4-3-7-19(20)25/h3-4,7-12,17,21H,5-6,13-15H2,1-2H3/t17-,21+/m0/s1.
What are the key properties of methyl (2R)-4-[(3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
methyl (2R)-4-[(3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate has a molecular weight of 458.54 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-4-[(3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate is sourced from PubChem (CID 125049670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).