4-[[7-[(4-carboxyphenyl)sulfamoyl]-9-oxofluoren-2-yl]sulfonylamino]benzoic acid

C27H18N2O9S2 — CID 3601782

IUPAC4-[[7-[(4-carboxyphenyl)sulfamoyl]-9-oxofluoren-2-yl]sulfonylamino]benzoic acid
SMILESO=C(O)c1ccc(NS(=O)(=O)c2ccc3c(c2)C(=O)c2cc(S(=O)(=O)Nc4ccc(C(=O)O)cc4)ccc2-3)cc1
InChIInChI=1S/C27H18N2O9S2/c30-25-23-13-19(39(35,36)28-17-5-1-15(2-6-17)26(31)32)9-11-21(23)22-12-10-20(14-24(22)25)40(37,38)29-18-7-3-16(4-8-18)27(33)34/h1-14,28-29H,(H,31,32)(H,33,34)
InChIKeyMQNYXWZTCHLBQC-UHFFFAOYSA-N
MW578.58 g/mol
LogP3.90
Rot. Bonds8

About 4-[[7-[(4-carboxyphenyl)sulfamoyl]-9-oxofluoren-2-yl]sulfonylamino]benzoic acid

4-[[7-[(4-carboxyphenyl)sulfamoyl]-9-oxofluoren-2-yl]sulfonylamino]benzoic acid (PubChem CID 3601782) has the molecular formula C27H18N2O9S2 and a molecular weight of 578.58 g/mol. Its IUPAC name is 4-[[7-[(4-carboxyphenyl)sulfamoyl]-9-oxofluoren-2-yl]sulfonylamino]benzoic acid.

Molecular Properties

Compound Name4-[[7-[(4-carboxyphenyl)sulfamoyl]-9-oxofluoren-2-yl]sulfonylamino]benzoic acid
PubChem CID3601782
Molecular FormulaC27H18N2O9S2
Molecular Weight578.58 g/mol
Exact Mass578.05
IUPAC Name4-[[7-[(4-carboxyphenyl)sulfamoyl]-9-oxofluoren-2-yl]sulfonylamino]benzoic acid
SMILESO=C(O)c1ccc(NS(=O)(=O)c2ccc3c(c2)C(=O)c2cc(S(=O)(=O)Nc4ccc(C(=O)O)cc4)ccc2-3)cc1
InChIInChI=1S/C27H18N2O9S2/c30-25-23-13-19(39(35,36)28-17-5-1-15(2-6-17)26(31)32)9-11-21(23)22-12-10-20(14-24(22)25)40(37,38)29-18-7-3-16(4-8-18)27(33)34/h1-14,28-29H,(H,31,32)(H,33,34)
InChIKeyMQNYXWZTCHLBQC-UHFFFAOYSA-N
XLogP3.90
TPSA184.01 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.58
LogP ≤ 53.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 2405940
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CID 2835376
3-[(4-Phenylphenyl)sulfamoyl]benzoic acid
CID 2407151
4-[[4-(3,4-Dimethylphenyl)sulfanylphenyl]sulfonylamino]benzoic acid
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3-[(2,3-dihydro-1H-inden-5-ylamino)sulfonyl]benzoic acid
CID 6463202
4-{[(9,10-Dioxo-9,10-dihydro-2-anthracenyl)sulfonyl]amino}benzoic acid
CID 7113151
4-[({5-[(4-Carboxyanilino)sulfonyl]-2,4-dimethylphenyl}sulfonyl)amino]benzoic acid
CID 3662602
4-[(4-Propylphenyl)sulfonylamino]benzoic acid
CID 8191055
4-[2-[2-(Naphthalen-2-ylsulfonylamino)phenyl]ethyl]benzoic acid
CID 11568190
4-[(2-Naphthylsulfonyl)amino]benzoic acid
CID 14323373
3-[2-[2-(Naphthalen-2-ylsulfonylamino)phenyl]ethyl]benzoic acid
CID 68689484

Frequently Asked Questions

What is the IUPAC name of 4-[[7-[(4-carboxyphenyl)sulfamoyl]-9-oxofluoren-2-yl]sulfonylamino]benzoic acid?
The IUPAC name of 4-[[7-[(4-carboxyphenyl)sulfamoyl]-9-oxofluoren-2-yl]sulfonylamino]benzoic acid (CID 3601782) is 4-[[7-[(4-carboxyphenyl)sulfamoyl]-9-oxofluoren-2-yl]sulfonylamino]benzoic acid.
What is the SMILES notation for 4-[[7-[(4-carboxyphenyl)sulfamoyl]-9-oxofluoren-2-yl]sulfonylamino]benzoic acid?
The canonical SMILES for 4-[[7-[(4-carboxyphenyl)sulfamoyl]-9-oxofluoren-2-yl]sulfonylamino]benzoic acid is O=C(O)c1ccc(NS(=O)(=O)c2ccc3c(c2)C(=O)c2cc(S(=O)(=O)Nc4ccc(C(=O)O)cc4)ccc2-3)cc1.
What is the InChIKey of 4-[[7-[(4-carboxyphenyl)sulfamoyl]-9-oxofluoren-2-yl]sulfonylamino]benzoic acid?
The InChIKey is MQNYXWZTCHLBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18N2O9S2/c30-25-23-13-19(39(35,36)28-17-5-1-15(2-6-17)26(31)32)9-11-21(23)22-12-10-20(14-24(22)25)40(37,38)29-18-7-3-16(4-8-18)27(33)34/h1-14,28-29H,(H,31,32)(H,33,34).
What are the key properties of 4-[[7-[(4-carboxyphenyl)sulfamoyl]-9-oxofluoren-2-yl]sulfonylamino]benzoic acid?
4-[[7-[(4-carboxyphenyl)sulfamoyl]-9-oxofluoren-2-yl]sulfonylamino]benzoic acid has a molecular weight of 578.58 g/mol, XLogP of 3.90, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-[(4-carboxyphenyl)sulfamoyl]-9-oxofluoren-2-yl]sulfonylamino]benzoic acid is sourced from PubChem (CID 3601782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).