methyl 4-(3-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carboxylate

C16H14ClNO5S — CID 66789434

IUPACmethyl 4-(3-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)N(S(=O)(=O)c1cccc(Cl)c1)CCO2
InChIInChI=1S/C16H14ClNO5S/c1-22-16(19)11-5-6-15-14(9-11)18(7-8-23-15)24(20,21)13-4-2-3-12(17)10-13/h2-6,9-10H,7-8H2,1H3
InChIKeySYTQTEXCUHYNCT-UHFFFAOYSA-N
MW367.81 g/mol
LogP2.71
Rot. Bonds3

About methyl 4-(3-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carboxylate

methyl 4-(3-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carboxylate (PubChem CID 66789434) has the molecular formula C16H14ClNO5S and a molecular weight of 367.81 g/mol. Its IUPAC name is methyl 4-(3-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carboxylate
PubChem CID66789434
Molecular FormulaC16H14ClNO5S
Molecular Weight367.81 g/mol
Exact Mass367.03
IUPAC Namemethyl 4-(3-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)N(S(=O)(=O)c1cccc(Cl)c1)CCO2
InChIInChI=1S/C16H14ClNO5S/c1-22-16(19)11-5-6-15-14(9-11)18(7-8-23-15)24(20,21)13-4-2-3-12(17)10-13/h2-6,9-10H,7-8H2,1H3
InChIKeySYTQTEXCUHYNCT-UHFFFAOYSA-N
XLogP2.71
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.81
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-chlorophenyl)sulfonyl-6-fluoro-2,3-dihydro-1,4-benzoxazine
CID 110639406
methyl 4-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]benzoate
CID 113078610
6-(3-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 145207651
6-(3-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;propan-1-ol
CID 145207650
7-chloro-6-(3-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;methyl propanoate
CID 145207410
methyl 3-[[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]methyl]benzoate
CID 8757915
methyl 4-(3-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-6-carboxylate
CID 67496548
1-[4-[(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]ethanone
CID 110639412
4-(3-chlorophenyl)sulfonyl-6-methoxy-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine
CID 20765675
2-[3-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]phenyl]ethyl acetate
CID 152541127
6-chloro-4-(4-methoxy-2,5-dimethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 110639498
6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 144958257

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carboxylate?
The IUPAC name of methyl 4-(3-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carboxylate (CID 66789434) is methyl 4-(3-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carboxylate.
What is the SMILES notation for methyl 4-(3-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carboxylate?
The canonical SMILES for methyl 4-(3-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carboxylate is COC(=O)c1ccc2c(c1)N(S(=O)(=O)c1cccc(Cl)c1)CCO2.
What is the InChIKey of methyl 4-(3-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carboxylate?
The InChIKey is SYTQTEXCUHYNCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO5S/c1-22-16(19)11-5-6-15-14(9-11)18(7-8-23-15)24(20,21)13-4-2-3-12(17)10-13/h2-6,9-10H,7-8H2,1H3.
What are the key properties of methyl 4-(3-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carboxylate?
methyl 4-(3-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carboxylate has a molecular weight of 367.81 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carboxylate is sourced from PubChem (CID 66789434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).