7-[(3-carboxyphenyl)sulfonylamino]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid

C17H15NO8S — CID 22110289

IUPAC7-[(3-carboxyphenyl)sulfonylamino]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid
SMILESO=C(O)c1cccc(S(=O)(=O)Nc2cc3c(cc2C(=O)O)OCCCO3)c1
InChIInChI=1S/C17H15NO8S/c19-16(20)10-3-1-4-11(7-10)27(23,24)18-13-9-15-14(8-12(13)17(21)22)25-5-2-6-26-15/h1,3-4,7-9,18H,2,5-6H2,(H,19,20)(H,21,22)
InChIKeyDSRXCVCMCVYXQM-UHFFFAOYSA-N
MW393.37 g/mol
LogP2.05
Rot. Bonds5

About 7-[(3-carboxyphenyl)sulfonylamino]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid

7-[(3-carboxyphenyl)sulfonylamino]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid (PubChem CID 22110289) has the molecular formula C17H15NO8S and a molecular weight of 393.37 g/mol. Its IUPAC name is 7-[(3-carboxyphenyl)sulfonylamino]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid.

Molecular Properties

Compound Name7-[(3-carboxyphenyl)sulfonylamino]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid
PubChem CID22110289
Molecular FormulaC17H15NO8S
Molecular Weight393.37 g/mol
Exact Mass393.05
IUPAC Name7-[(3-carboxyphenyl)sulfonylamino]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid
SMILESO=C(O)c1cccc(S(=O)(=O)Nc2cc3c(cc2C(=O)O)OCCCO3)c1
InChIInChI=1S/C17H15NO8S/c19-16(20)10-3-1-4-11(7-10)27(23,24)18-13-9-15-14(8-12(13)17(21)22)25-5-2-6-26-15/h1,3-4,7-9,18H,2,5-6H2,(H,19,20)(H,21,22)
InChIKeyDSRXCVCMCVYXQM-UHFFFAOYSA-N
XLogP2.05
TPSA139.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

6-[(3-sulfamoylphenyl)sulfonylamino]-2,3-dihydro-1,4-benzodioxine-7-carboxylic acid
CID 18285616
6-[(3,4-difluorophenyl)sulfonylamino]-2,3-dihydro-1,4-benzodioxine-7-carboxylic acid
CID 17456779
3-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 55896287
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylbenzoic acid
CID 4849086
3-[[2-(hydroxymethyl)phenyl]sulfamoyl]benzoic acid
CID 43218183
4-phenyl-2-(2,3,4,5-tetrahydro-1-benzoxepin-7-ylsulfonylamino)benzoic acid
CID 158681936
3-(hydroxysulfamoyl)benzoic acid
CID 10727486
3-[(5-bromo-2-methylphenyl)sulfamoyl]benzoic acid
CID 43715694
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)benzamide
CID 75403568
3-[(6-bromo-2-methyl-3-pyridinyl)sulfamoyl]benzoic acid
CID 103907841
methyl 3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)phenyl]sulfamoyl]benzoate
CID 31701349
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)benzenesulfonamide
CID 17477626

Frequently Asked Questions

What is the IUPAC name of 7-[(3-carboxyphenyl)sulfonylamino]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid?
The IUPAC name of 7-[(3-carboxyphenyl)sulfonylamino]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid (CID 22110289) is 7-[(3-carboxyphenyl)sulfonylamino]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid.
What is the SMILES notation for 7-[(3-carboxyphenyl)sulfonylamino]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid?
The canonical SMILES for 7-[(3-carboxyphenyl)sulfonylamino]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid is O=C(O)c1cccc(S(=O)(=O)Nc2cc3c(cc2C(=O)O)OCCCO3)c1.
What is the InChIKey of 7-[(3-carboxyphenyl)sulfonylamino]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid?
The InChIKey is DSRXCVCMCVYXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO8S/c19-16(20)10-3-1-4-11(7-10)27(23,24)18-13-9-15-14(8-12(13)17(21)22)25-5-2-6-26-15/h1,3-4,7-9,18H,2,5-6H2,(H,19,20)(H,21,22).
What are the key properties of 7-[(3-carboxyphenyl)sulfonylamino]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid?
7-[(3-carboxyphenyl)sulfonylamino]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid has a molecular weight of 393.37 g/mol, XLogP of 2.05, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-carboxyphenyl)sulfonylamino]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid is sourced from PubChem (CID 22110289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).