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

C17H16ClNO7S2 — CID 3638390

IUPAC4-(4-chlorophenyl)sulfonyl-6-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
SMILESCCS(=O)(=O)c1ccc2c(c1)N(S(=O)(=O)c1ccc(Cl)cc1)CC(C(=O)O)O2
InChIInChI=1S/C17H16ClNO7S2/c1-2-27(22,23)13-7-8-15-14(9-13)19(10-16(26-15)17(20)21)28(24,25)12-5-3-11(18)4-6-12/h3-9,16H,2,10H2,1H3,(H,20,21)
InChIKeySVNACZROGVHTGQ-UHFFFAOYSA-N
MW445.90 g/mol
LogP2.17
Rot. Bonds5

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

4-(4-chlorophenyl)sulfonyl-6-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid (PubChem CID 3638390) has the molecular formula C17H16ClNO7S2 and a molecular weight of 445.90 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfonyl-6-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfonyl-6-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
PubChem CID3638390
Molecular FormulaC17H16ClNO7S2
Molecular Weight445.90 g/mol
Exact Mass445.01
IUPAC Name4-(4-chlorophenyl)sulfonyl-6-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
SMILESCCS(=O)(=O)c1ccc2c(c1)N(S(=O)(=O)c1ccc(Cl)cc1)CC(C(=O)O)O2
InChIInChI=1S/C17H16ClNO7S2/c1-2-27(22,23)13-7-8-15-14(9-13)19(10-16(26-15)17(20)21)28(24,25)12-5-3-11(18)4-6-12/h3-9,16H,2,10H2,1H3,(H,20,21)
InChIKeySVNACZROGVHTGQ-UHFFFAOYSA-N
XLogP2.17
TPSA118.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.90
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfonyl-6-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The IUPAC name of 4-(4-chlorophenyl)sulfonyl-6-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid (CID 3638390) is 4-(4-chlorophenyl)sulfonyl-6-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid.
What is the SMILES notation for 4-(4-chlorophenyl)sulfonyl-6-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The canonical SMILES for 4-(4-chlorophenyl)sulfonyl-6-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid is CCS(=O)(=O)c1ccc2c(c1)N(S(=O)(=O)c1ccc(Cl)cc1)CC(C(=O)O)O2.
What is the InChIKey of 4-(4-chlorophenyl)sulfonyl-6-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The InChIKey is SVNACZROGVHTGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO7S2/c1-2-27(22,23)13-7-8-15-14(9-13)19(10-16(26-15)17(20)21)28(24,25)12-5-3-11(18)4-6-12/h3-9,16H,2,10H2,1H3,(H,20,21).
What are the key properties of 4-(4-chlorophenyl)sulfonyl-6-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
4-(4-chlorophenyl)sulfonyl-6-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid has a molecular weight of 445.90 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfonyl-6-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid is sourced from PubChem (CID 3638390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).