methyl 2-[[(2S)-4-benzylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-4,5-dimethoxybenzoate

C26H26N2O8S — CID 98054372

IUPACmethyl 2-[[(2S)-4-benzylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-4,5-dimethoxybenzoate
SMILESCOC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1
InChIInChI=1S/C26H26N2O8S/c1-33-22-13-18(26(30)35-3)19(14-23(22)34-2)27-25(29)24-15-28(20-11-7-8-12-21(20)36-24)37(31,32)16-17-9-5-4-6-10-17/h4-14,24H,15-16H2,1-3H3,(H,27,29)/t24-/m0/s1
InChIKeyCJUAXLNRLJLGGH-DEOSSOPVSA-N
MW526.57 g/mol
LogP3.23
Rot. Bonds8

About methyl 2-[[(2S)-4-benzylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-4,5-dimethoxybenzoate

methyl 2-[[(2S)-4-benzylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-4,5-dimethoxybenzoate (PubChem CID 98054372) has the molecular formula C26H26N2O8S and a molecular weight of 526.57 g/mol. Its IUPAC name is methyl 2-[[(2S)-4-benzylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-4,5-dimethoxybenzoate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-4-benzylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-4,5-dimethoxybenzoate
PubChem CID98054372
Molecular FormulaC26H26N2O8S
Molecular Weight526.57 g/mol
Exact Mass526.14
IUPAC Namemethyl 2-[[(2S)-4-benzylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-4,5-dimethoxybenzoate
SMILESCOC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1
InChIInChI=1S/C26H26N2O8S/c1-33-22-13-18(26(30)35-3)19(14-23(22)34-2)27-25(29)24-15-28(20-11-7-8-12-21(20)36-24)37(31,32)16-17-9-5-4-6-10-17/h4-14,24H,15-16H2,1-3H3,(H,27,29)/t24-/m0/s1
InChIKeyCJUAXLNRLJLGGH-DEOSSOPVSA-N
XLogP3.23
TPSA120.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.57
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[(2S)-4-benzylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-4,5-dimethoxybenzoate with MolForge

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Related Compounds

(2R)-4-benzylsulfonyl-N-[(1S)-1-(2-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125059435
ethyl 4-[(4-benzylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]-2-chlorobenzoate
CID 43908170
(2R)-4-benzylsulfonyl-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100713313
(2R)-4-benzylsulfonyl-N-[2-(2-phenylethylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 98054194
(2R)-4-benzylsulfonyl-N-[4-(phenylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 98054821
4-benzylsulfonyl-N-[(3-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53282998
(2R)-4-benzylsulfonyl-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125085206
(2S)-N-[4-(1-adamantyl)phenyl]-4-benzylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 98054298
(2S)-4-benzylsulfonyl-N-[(1S)-1-(4-methoxyphenyl)propyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 28636987
4-benzylsulfonyl-N-[3-(4-tert-butylbenzoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43916849
methyl 2-[[5-[(4-benzylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 133210792
(2R)-4-(benzenesulfonyl)-N-(2,4-dimethoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080072

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-4-benzylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-4,5-dimethoxybenzoate?
The IUPAC name of methyl 2-[[(2S)-4-benzylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-4,5-dimethoxybenzoate (CID 98054372) is methyl 2-[[(2S)-4-benzylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-4,5-dimethoxybenzoate.
What is the SMILES notation for methyl 2-[[(2S)-4-benzylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-4,5-dimethoxybenzoate?
The canonical SMILES for methyl 2-[[(2S)-4-benzylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-4,5-dimethoxybenzoate is COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1.
What is the InChIKey of methyl 2-[[(2S)-4-benzylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-4,5-dimethoxybenzoate?
The InChIKey is CJUAXLNRLJLGGH-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H26N2O8S/c1-33-22-13-18(26(30)35-3)19(14-23(22)34-2)27-25(29)24-15-28(20-11-7-8-12-21(20)36-24)37(31,32)16-17-9-5-4-6-10-17/h4-14,24H,15-16H2,1-3H3,(H,27,29)/t24-/m0/s1.
What are the key properties of methyl 2-[[(2S)-4-benzylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-4,5-dimethoxybenzoate?
methyl 2-[[(2S)-4-benzylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-4,5-dimethoxybenzoate has a molecular weight of 526.57 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-4-benzylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-4,5-dimethoxybenzoate is sourced from PubChem (CID 98054372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).