ethyl (2R)-4-(4-chlorophenyl)sulfonyl-6-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate

C19H20ClNO7S2 — CID 1482151

IUPACethyl (2R)-4-(4-chlorophenyl)sulfonyl-6-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
SMILESCCOC(=O)[C@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2cc(S(=O)(=O)CC)ccc2O1
InChIInChI=1S/C19H20ClNO7S2/c1-3-27-19(22)18-12-21(30(25,26)14-7-5-13(20)6-8-14)16-11-15(29(23,24)4-2)9-10-17(16)28-18/h5-11,18H,3-4,12H2,1-2H3/t18-/m1/s1
InChIKeyDUSLWRCDMVILOW-GOSISDBHSA-N
MW473.96 g/mol
LogP2.65
Rot. Bonds6

About ethyl (2R)-4-(4-chlorophenyl)sulfonyl-6-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate

ethyl (2R)-4-(4-chlorophenyl)sulfonyl-6-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate (PubChem CID 1482151) has the molecular formula C19H20ClNO7S2 and a molecular weight of 473.96 g/mol. Its IUPAC name is ethyl (2R)-4-(4-chlorophenyl)sulfonyl-6-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R)-4-(4-chlorophenyl)sulfonyl-6-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
PubChem CID1482151
Molecular FormulaC19H20ClNO7S2
Molecular Weight473.96 g/mol
Exact Mass473.04
IUPAC Nameethyl (2R)-4-(4-chlorophenyl)sulfonyl-6-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
SMILESCCOC(=O)[C@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2cc(S(=O)(=O)CC)ccc2O1
InChIInChI=1S/C19H20ClNO7S2/c1-3-27-19(22)18-12-21(30(25,26)14-7-5-13(20)6-8-14)16-11-15(29(23,24)4-2)9-10-17(16)28-18/h5-11,18H,3-4,12H2,1-2H3/t18-/m1/s1
InChIKeyDUSLWRCDMVILOW-GOSISDBHSA-N
XLogP2.65
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.96
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 6-ethylsulfonyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 3535885
ethyl 6-chloro-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 3773237
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
methyl (2R)-4-[4-(ethoxycarbonylamino)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 125050759
(2S)-N-benzyl-6-chloro-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080696
ethyl (2S)-6-(2-methoxy-2-oxoethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 1485742
(2R)-6-chloro-N-cycloheptyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080759
(2R)-4-(benzenesulfonyl)-N-[2-(4-chlorophenoxy)ethyl]-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125065513
ethane;ethyl 4-(5-chloro-2-methoxyphenyl)sulfonyl-6-[(2-fluorophenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 66974017
4-(benzenesulfonyl)-6-chloro-N-[(2-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53096598

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-4-(4-chlorophenyl)sulfonyl-6-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The IUPAC name of ethyl (2R)-4-(4-chlorophenyl)sulfonyl-6-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate (CID 1482151) is ethyl (2R)-4-(4-chlorophenyl)sulfonyl-6-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate.
What is the SMILES notation for ethyl (2R)-4-(4-chlorophenyl)sulfonyl-6-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The canonical SMILES for ethyl (2R)-4-(4-chlorophenyl)sulfonyl-6-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate is CCOC(=O)[C@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2cc(S(=O)(=O)CC)ccc2O1.
What is the InChIKey of ethyl (2R)-4-(4-chlorophenyl)sulfonyl-6-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The InChIKey is DUSLWRCDMVILOW-GOSISDBHSA-N. The full InChI is InChI=1S/C19H20ClNO7S2/c1-3-27-19(22)18-12-21(30(25,26)14-7-5-13(20)6-8-14)16-11-15(29(23,24)4-2)9-10-17(16)28-18/h5-11,18H,3-4,12H2,1-2H3/t18-/m1/s1.
What are the key properties of ethyl (2R)-4-(4-chlorophenyl)sulfonyl-6-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
ethyl (2R)-4-(4-chlorophenyl)sulfonyl-6-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate has a molecular weight of 473.96 g/mol, XLogP of 2.65, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-4-(4-chlorophenyl)sulfonyl-6-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate is sourced from PubChem (CID 1482151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).