methyl (2S)-4-[4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate

C24H28N2O7S — CID 51730221

IUPACmethyl (2S)-4-[4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
SMILESCOC(=O)[C@@H]1CN(C(=O)c2ccc(OC)c(S(=O)(=O)N3CCCC[C@H]3C)c2)c2ccccc2O1
InChIInChI=1S/C24H28N2O7S/c1-16-8-6-7-13-26(16)34(29,30)22-14-17(11-12-20(22)31-2)23(27)25-15-21(24(28)32-3)33-19-10-5-4-9-18(19)25/h4-5,9-12,14,16,21H,6-8,13,15H2,1-3H3/t16-,21+/m1/s1
InChIKeyHHSHKGYPBHLRQM-IERDGZPVSA-N
MW488.56 g/mol
LogP2.84
Rot. Bonds5

About methyl (2S)-4-[4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate

methyl (2S)-4-[4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate (PubChem CID 51730221) has the molecular formula C24H28N2O7S and a molecular weight of 488.56 g/mol. Its IUPAC name is methyl (2S)-4-[4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-4-[4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
PubChem CID51730221
Molecular FormulaC24H28N2O7S
Molecular Weight488.56 g/mol
Exact Mass488.16
IUPAC Namemethyl (2S)-4-[4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
SMILESCOC(=O)[C@@H]1CN(C(=O)c2ccc(OC)c(S(=O)(=O)N3CCCC[C@H]3C)c2)c2ccccc2O1
InChIInChI=1S/C24H28N2O7S/c1-16-8-6-7-13-26(16)34(29,30)22-14-17(11-12-20(22)31-2)23(27)25-15-21(24(28)32-3)33-19-10-5-4-9-18(19)25/h4-5,9-12,14,16,21H,6-8,13,15H2,1-3H3/t16-,21+/m1/s1
InChIKeyHHSHKGYPBHLRQM-IERDGZPVSA-N
XLogP2.84
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.56
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2,3-dihydro-1,4-benzothiazin-4-yl-[4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone
CID 42892997
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
N'-[4-methoxy-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoyl]furan-2-carbohydrazide
CID 9476438
methyl (2S)-4-[1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-4-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 100800207
(2-methoxyphenyl) 4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 8778455
phenyl 4-methoxy-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7984818
N-(cyclopropylmethyl)-4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 43050283
N-(2-ethylphenyl)-4-methoxy-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 8839347
N-(2,3-dimethylphenyl)-4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 4799810
N-(4-acetamidophenyl)-4-methoxy-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 41101385
[1-[4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzoyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 55469718

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-[4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The IUPAC name of methyl (2S)-4-[4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate (CID 51730221) is methyl (2S)-4-[4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate.
What is the SMILES notation for methyl (2S)-4-[4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The canonical SMILES for methyl (2S)-4-[4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate is COC(=O)[C@@H]1CN(C(=O)c2ccc(OC)c(S(=O)(=O)N3CCCC[C@H]3C)c2)c2ccccc2O1.
What is the InChIKey of methyl (2S)-4-[4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The InChIKey is HHSHKGYPBHLRQM-IERDGZPVSA-N. The full InChI is InChI=1S/C24H28N2O7S/c1-16-8-6-7-13-26(16)34(29,30)22-14-17(11-12-20(22)31-2)23(27)25-15-21(24(28)32-3)33-19-10-5-4-9-18(19)25/h4-5,9-12,14,16,21H,6-8,13,15H2,1-3H3/t16-,21+/m1/s1.
What are the key properties of methyl (2S)-4-[4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
methyl (2S)-4-[4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate has a molecular weight of 488.56 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-[4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate is sourced from PubChem (CID 51730221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).