4-(benzenesulfonyl)-6-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid

C17H17NO7S2 — CID 3631016

IUPAC4-(benzenesulfonyl)-6-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
SMILESCCS(=O)(=O)c1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CC(C(=O)O)O2
InChIInChI=1S/C17H17NO7S2/c1-2-26(21,22)13-8-9-15-14(10-13)18(11-16(25-15)17(19)20)27(23,24)12-6-4-3-5-7-12/h3-10,16H,2,11H2,1H3,(H,19,20)
InChIKeyMOUSEADPKSDKPQ-UHFFFAOYSA-N
MW411.46 g/mol
LogP1.52
Rot. Bonds5

About 4-(benzenesulfonyl)-6-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid

4-(benzenesulfonyl)-6-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid (PubChem CID 3631016) has the molecular formula C17H17NO7S2 and a molecular weight of 411.46 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-6-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid.

Molecular Properties

Compound Name4-(benzenesulfonyl)-6-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
PubChem CID3631016
Molecular FormulaC17H17NO7S2
Molecular Weight411.46 g/mol
Exact Mass411.04
IUPAC Name4-(benzenesulfonyl)-6-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
SMILESCCS(=O)(=O)c1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CC(C(=O)O)O2
InChIInChI=1S/C17H17NO7S2/c1-2-26(21,22)13-8-9-15-14(10-13)18(11-16(25-15)17(19)20)27(23,24)12-6-4-3-5-7-12/h3-10,16H,2,11H2,1H3,(H,19,20)
InChIKeyMOUSEADPKSDKPQ-UHFFFAOYSA-N
XLogP1.52
TPSA118.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 6-(ethylsulfonyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
CID 4358874
6-(ethylsulfonyl)-4-[(4-methylphenyl)sulfonyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid
CID 3480096
ethyl 6-(ethylsulfonyl)-4-[(4-methoxyphenyl)sulfonyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
CID 3696565
methyl 2-{4-[(4-methoxyphenyl)sulfonyl]-3,4-dihydro-2H-1,4-benzoxazin-3-yl}acetate
CID 3731026
6-(ethylsulfonyl)-N-(2-methoxyethyl)-4-(methylsulfonyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 3817476
ethyl 6-(ethylsulfonyl)-4-[(4-methylphenyl)sulfonyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
CID 3824728
ethyl 6-(ethylsulfonyl)-4-(phenylsulfonyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
CID 4263541
ethyl 6-(ethylsulfonyl)-2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
CID 3821317
Ethyl 4-tosyl-3,4-dihydro-2H-benzo[b][1,4]oxazine-2-carboxylate
CID 4714723
3,4-Dihydro-4-[(4-methylphenyl)sulfonyl]-2H-1,4-benzoxazine-2-carboxylic acid
CID 5296502
4-[(4-chlorophenyl)sulfonyl]-6-(ethylsulfonyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid
CID 3638390
6-chloro-4-[(4-methoxyphenyl)sulfonyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid
CID 3364476

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-6-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The IUPAC name of 4-(benzenesulfonyl)-6-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid (CID 3631016) is 4-(benzenesulfonyl)-6-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid.
What is the SMILES notation for 4-(benzenesulfonyl)-6-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The canonical SMILES for 4-(benzenesulfonyl)-6-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid is CCS(=O)(=O)c1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CC(C(=O)O)O2.
What is the InChIKey of 4-(benzenesulfonyl)-6-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The InChIKey is MOUSEADPKSDKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO7S2/c1-2-26(21,22)13-8-9-15-14(10-13)18(11-16(25-15)17(19)20)27(23,24)12-6-4-3-5-7-12/h3-10,16H,2,11H2,1H3,(H,19,20).
What are the key properties of 4-(benzenesulfonyl)-6-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
4-(benzenesulfonyl)-6-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid has a molecular weight of 411.46 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-6-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid is sourced from PubChem (CID 3631016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).