methyl (2S)-4-[1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate

C24H28N2O8S — CID 100799721

IUPACmethyl (2S)-4-[1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
SMILESCOC(=O)[C@@H]1CN(C(=O)C2CCN(S(=O)(=O)c3cc(OC)ccc3OC)CC2)c2ccccc2O1
InChIInChI=1S/C24H28N2O8S/c1-31-17-8-9-20(32-2)22(14-17)35(29,30)25-12-10-16(11-13-25)23(27)26-15-21(24(28)33-3)34-19-7-5-4-6-18(19)26/h4-9,14,16,21H,10-13,15H2,1-3H3/t21-/m0/s1
InChIKeyTVRQRYZTKDJPLY-NRFANRHFSA-N
MW504.56 g/mol
LogP2.07
Rot. Bonds6

About methyl (2S)-4-[1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate

methyl (2S)-4-[1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate (PubChem CID 100799721) has the molecular formula C24H28N2O8S and a molecular weight of 504.56 g/mol. Its IUPAC name is methyl (2S)-4-[1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-4-[1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
PubChem CID100799721
Molecular FormulaC24H28N2O8S
Molecular Weight504.56 g/mol
Exact Mass504.16
IUPAC Namemethyl (2S)-4-[1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
SMILESCOC(=O)[C@@H]1CN(C(=O)C2CCN(S(=O)(=O)c3cc(OC)ccc3OC)CC2)c2ccccc2O1
InChIInChI=1S/C24H28N2O8S/c1-31-17-8-9-20(32-2)22(14-17)35(29,30)25-12-10-16(11-13-25)23(27)26-15-21(24(28)33-3)34-19-7-5-4-6-18(19)26/h4-9,14,16,21H,10-13,15H2,1-3H3/t21-/m0/s1
InChIKeyTVRQRYZTKDJPLY-NRFANRHFSA-N
XLogP2.07
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.56
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

methyl (2R)-4-[1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 100799724
methyl (2S)-4-[1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-4-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 100800207
(2S)-4-[(3S)-1-(2,5-dimethoxyphenyl)sulfonylpiperidine-3-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125048790
(2R)-4-[(3R)-1-(2,5-dimethoxyphenyl)sulfonylpiperidine-3-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125048792
methyl 4-[1-(4-ethoxyphenyl)sulfonylpiperidine-4-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 133163363
methyl (2S)-4-(cyclopropanecarbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 94014506
methyl (2R)-4-[(3R)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 100800661
N-benzyl-4-[1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133159756
N-cyclopropyl-1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 1093344
methyl (2S)-4-[4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 51730221
1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 709843
4-(2,5-dimethoxyphenyl)sulfonyl-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 24511353

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-[1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The IUPAC name of methyl (2S)-4-[1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate (CID 100799721) is methyl (2S)-4-[1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate.
What is the SMILES notation for methyl (2S)-4-[1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The canonical SMILES for methyl (2S)-4-[1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate is COC(=O)[C@@H]1CN(C(=O)C2CCN(S(=O)(=O)c3cc(OC)ccc3OC)CC2)c2ccccc2O1.
What is the InChIKey of methyl (2S)-4-[1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The InChIKey is TVRQRYZTKDJPLY-NRFANRHFSA-N. The full InChI is InChI=1S/C24H28N2O8S/c1-31-17-8-9-20(32-2)22(14-17)35(29,30)25-12-10-16(11-13-25)23(27)26-15-21(24(28)33-3)34-19-7-5-4-6-18(19)26/h4-9,14,16,21H,10-13,15H2,1-3H3/t21-/m0/s1.
What are the key properties of methyl (2S)-4-[1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
methyl (2S)-4-[1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate has a molecular weight of 504.56 g/mol, XLogP of 2.07, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-[1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate is sourced from PubChem (CID 100799721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).