methyl 2-[4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetate

C18H19NO6S — CID 3731026

IUPACmethyl 2-[4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetate
SMILESCOC(=O)CC1COc2ccccc2N1S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C18H19NO6S/c1-23-14-7-9-15(10-8-14)26(21,22)19-13(11-18(20)24-2)12-25-17-6-4-3-5-16(17)19/h3-10,13H,11-12H2,1-2H3
InChIKeyDBFLSYJASWSZPD-UHFFFAOYSA-N
MW377.42 g/mol
LogP2.21
Rot. Bonds5

About methyl 2-[4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetate

methyl 2-[4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetate (PubChem CID 3731026) has the molecular formula C18H19NO6S and a molecular weight of 377.42 g/mol. Its IUPAC name is methyl 2-[4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetate
PubChem CID3731026
Molecular FormulaC18H19NO6S
Molecular Weight377.42 g/mol
Exact Mass377.09
IUPAC Namemethyl 2-[4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetate
SMILESCOC(=O)CC1COc2ccccc2N1S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C18H19NO6S/c1-23-14-7-9-15(10-8-14)26(21,22)19-13(11-18(20)24-2)12-25-17-6-4-3-5-16(17)19/h3-10,13H,11-12H2,1-2H3
InChIKeyDBFLSYJASWSZPD-UHFFFAOYSA-N
XLogP2.21
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(2,3-dihydro-4H-1,4-benzoxazin-4-ylsulfonyl)phenyl methyl ether
CID 1473035
N-[5-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-2-methoxyphenyl]-1-methylpiperidin-4-amine
CID 71455430
N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-4-phenoxybutanamide
CID 3354639
N-(2-methoxyphenyl)-N-(2-phenoxyethyl)benzenesulfonamide
CID 4880111
1-(4-Butoxyphenyl)sulfonyl-4-(2-ethoxyphenyl)piperazine
CID 2921330
N-(2-ethoxyphenyl)-3-{4-[(4-methoxyphenyl)sulfonyl]piperazin-1-yl}propanamide
CID 3245222
1-[4-(2,3-Dihydro-1,4-benzoxazin-4-ylsulfonyl)phenyl]pyrrolidin-2-one
CID 37698431
methyl 3-(4-methoxy-N-phenylphenylsulfonamido)propanoate
CID 665700
N-(2-ethoxyphenyl)-N-(phenylsulfonyl)glycine
CID 807924
Methyl 2-[N-(4-fluorophenyl)2,3-dihydro-1,4-benzodioxine-6-sulfonamido]acetate
CID 1071278
1-(2-Methoxyphenyl)-4-(4-methoxyphenyl)sulfonylpiperazine
CID 1087315
N-[(4-ethoxyphenyl)sulfonyl]-N-phenylglycine
CID 1120944

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetate?
The IUPAC name of methyl 2-[4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetate (CID 3731026) is methyl 2-[4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetate.
What is the SMILES notation for methyl 2-[4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetate?
The canonical SMILES for methyl 2-[4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetate is COC(=O)CC1COc2ccccc2N1S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of methyl 2-[4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetate?
The InChIKey is DBFLSYJASWSZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO6S/c1-23-14-7-9-15(10-8-14)26(21,22)19-13(11-18(20)24-2)12-25-17-6-4-3-5-16(17)19/h3-10,13H,11-12H2,1-2H3.
What are the key properties of methyl 2-[4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetate?
methyl 2-[4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetate has a molecular weight of 377.42 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetate is sourced from PubChem (CID 3731026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).