ethyl 6-chloro-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate

C18H18ClNO6S — CID 3773237

IUPACethyl 6-chloro-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
SMILESCCOC(=O)C1CN(S(=O)(=O)c2ccc(OC)cc2)c2cc(Cl)ccc2O1
InChIInChI=1S/C18H18ClNO6S/c1-3-25-18(21)17-11-20(15-10-12(19)4-9-16(15)26-17)27(22,23)14-7-5-13(24-2)6-8-14/h4-10,17H,3,11H2,1-2H3
InChIKeyXMBKZECXYADCKW-UHFFFAOYSA-N
MW411.86 g/mol
LogP2.87
Rot. Bonds5

About ethyl 6-chloro-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate

ethyl 6-chloro-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate (PubChem CID 3773237) has the molecular formula C18H18ClNO6S and a molecular weight of 411.86 g/mol. Its IUPAC name is ethyl 6-chloro-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
PubChem CID3773237
Molecular FormulaC18H18ClNO6S
Molecular Weight411.86 g/mol
Exact Mass411.05
IUPAC Nameethyl 6-chloro-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
SMILESCCOC(=O)C1CN(S(=O)(=O)c2ccc(OC)cc2)c2cc(Cl)ccc2O1
InChIInChI=1S/C18H18ClNO6S/c1-3-25-18(21)17-11-20(15-10-12(19)4-9-16(15)26-17)27(22,23)14-7-5-13(24-2)6-8-14/h4-10,17H,3,11H2,1-2H3
InChIKeyXMBKZECXYADCKW-UHFFFAOYSA-N
XLogP2.87
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.86
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (2R)-4-(4-chlorophenyl)sulfonyl-6-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 1482151
6-chloro-4-(4-methoxyphenyl)sulfonyl-N-(3-methylbutan-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133250051
6-chloro-4-(4-methoxyphenyl)sulfonyl-N-(2,4,4-trimethylpentan-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133234527
(2R)-6-chloro-N-[(2S)-2-ethylhexyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125064294
6-chloro-N-[1-(4-ethylphenyl)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133184700
(2R)-6-chloro-N-[(2R)-2-ethylhexyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125064295
(2R)-6-chloro-4-(4-methoxyphenyl)sulfonyl-N-[(2S)-2-phenylpropyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125064737
(2S)-6-chloro-4-(4-methoxyphenyl)sulfonyl-N-(2-methyl-1-phenylpropan-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100646370
6-ethylsulfonyl-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 3730764
(2R)-6-chloro-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 100801155
(2S)-6-chloro-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 100801154
(2R)-6-chloro-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125053706

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The IUPAC name of ethyl 6-chloro-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate (CID 3773237) is ethyl 6-chloro-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate.
What is the SMILES notation for ethyl 6-chloro-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The canonical SMILES for ethyl 6-chloro-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate is CCOC(=O)C1CN(S(=O)(=O)c2ccc(OC)cc2)c2cc(Cl)ccc2O1.
What is the InChIKey of ethyl 6-chloro-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The InChIKey is XMBKZECXYADCKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO6S/c1-3-25-18(21)17-11-20(15-10-12(19)4-9-16(15)26-17)27(22,23)14-7-5-13(24-2)6-8-14/h4-10,17H,3,11H2,1-2H3.
What are the key properties of ethyl 6-chloro-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
ethyl 6-chloro-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate has a molecular weight of 411.86 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate is sourced from PubChem (CID 3773237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).