3-[(3-pyrrolidin-1-ylsulfonylphenyl)sulfamoyl]benzoate

C17H17N2O6S2- — CID 8015545

IUPAC3-[(3-pyrrolidin-1-ylsulfonylphenyl)sulfamoyl]benzoate
SMILESO=C([O-])c1cccc(S(=O)(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)c1
InChIInChI=1S/C17H18N2O6S2/c20-17(21)13-5-3-7-15(11-13)26(22,23)18-14-6-4-8-16(12-14)27(24,25)19-9-1-2-10-19/h3-8,11-12,18H,1-2,9-10H2,(H,20,21)/p-1
InChIKeyDCMIZRRZFBWZJK-UHFFFAOYSA-M
MW409.47 g/mol
LogP0.64
Rot. Bonds6

About 3-[(3-pyrrolidin-1-ylsulfonylphenyl)sulfamoyl]benzoate

3-[(3-pyrrolidin-1-ylsulfonylphenyl)sulfamoyl]benzoate (PubChem CID 8015545) has the molecular formula C17H17N2O6S2- and a molecular weight of 409.47 g/mol. Its IUPAC name is 3-[(3-pyrrolidin-1-ylsulfonylphenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name3-[(3-pyrrolidin-1-ylsulfonylphenyl)sulfamoyl]benzoate
PubChem CID8015545
Molecular FormulaC17H17N2O6S2-
Molecular Weight409.47 g/mol
Exact Mass409.05
IUPAC Name3-[(3-pyrrolidin-1-ylsulfonylphenyl)sulfamoyl]benzoate
SMILESO=C([O-])c1cccc(S(=O)(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)c1
InChIInChI=1S/C17H18N2O6S2/c20-17(21)13-5-3-7-15(11-13)26(22,23)18-14-6-4-8-16(12-14)27(24,25)19-9-1-2-10-19/h3-8,11-12,18H,1-2,9-10H2,(H,20,21)/p-1
InChIKeyDCMIZRRZFBWZJK-UHFFFAOYSA-M
XLogP0.64
TPSA123.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(3-carboxylatophenyl)sulfonylamino]benzoate
CID 4517286
N-(3-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide
CID 7996091
N-[3-(azepan-1-ylsulfonyl)phenyl]benzenesulfonamide
CID 2919639
N-[3-(benzenesulfonamido)phenyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 46474292
3,4-dimethyl-N-(3-piperidin-1-ylsulfonylphenyl)benzenesulfonamide
CID 71903183
3-[(3-methylphenyl)sulfamoyl]benzoate
CID 7040416
N-[3-(4-benzoylpiperazin-1-yl)sulfonylphenyl]benzenesulfonamide
CID 5295909
3-piperazin-4-ium-1-ylsulfonylbenzoate
CID 39369371
3-[[3-(phenylcarbamoyl)phenyl]sulfonylamino]benzoate
CID 4100122
3-(2,3-dihydro-1H-inden-5-ylsulfamoyl)benzoate
CID 8001167
3-pyrrolidin-1-ylsulfonylbenzoyl chloride
CID 18801888
4-[(4-methylphenyl)sulfamoyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 3291501

Frequently Asked Questions

What is the IUPAC name of 3-[(3-pyrrolidin-1-ylsulfonylphenyl)sulfamoyl]benzoate?
The IUPAC name of 3-[(3-pyrrolidin-1-ylsulfonylphenyl)sulfamoyl]benzoate (CID 8015545) is 3-[(3-pyrrolidin-1-ylsulfonylphenyl)sulfamoyl]benzoate.
What is the SMILES notation for 3-[(3-pyrrolidin-1-ylsulfonylphenyl)sulfamoyl]benzoate?
The canonical SMILES for 3-[(3-pyrrolidin-1-ylsulfonylphenyl)sulfamoyl]benzoate is O=C([O-])c1cccc(S(=O)(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)c1.
What is the InChIKey of 3-[(3-pyrrolidin-1-ylsulfonylphenyl)sulfamoyl]benzoate?
The InChIKey is DCMIZRRZFBWZJK-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H18N2O6S2/c20-17(21)13-5-3-7-15(11-13)26(22,23)18-14-6-4-8-16(12-14)27(24,25)19-9-1-2-10-19/h3-8,11-12,18H,1-2,9-10H2,(H,20,21)/p-1.
What are the key properties of 3-[(3-pyrrolidin-1-ylsulfonylphenyl)sulfamoyl]benzoate?
3-[(3-pyrrolidin-1-ylsulfonylphenyl)sulfamoyl]benzoate has a molecular weight of 409.47 g/mol, XLogP of 0.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-pyrrolidin-1-ylsulfonylphenyl)sulfamoyl]benzoate is sourced from PubChem (CID 8015545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).