5-(cyclopropylsulfonylamino)-2-[(E)-2-[4-[(2-methyl-2-sulfopropanoyl)amino]phenyl]ethenyl]benzenesulfonic acid

C21H24N2O9S3 — CID 89315353

IUPAC5-(cyclopropylsulfonylamino)-2-[(E)-2-[4-[(2-methyl-2-sulfopropanoyl)amino]phenyl]ethenyl]benzenesulfonic acid
SMILESCC(C)(C(=O)Nc1ccc(/C=C/c2ccc(NS(=O)(=O)C3CC3)cc2S(=O)(=O)O)cc1)S(=O)(=O)O
InChIInChI=1S/C21H24N2O9S3/c1-21(2,35(30,31)32)20(24)22-16-8-4-14(5-9-16)3-6-15-7-10-17(13-19(15)34(27,28)29)23-33(25,26)18-11-12-18/h3-10,13,18,23H,11-12H2,1-2H3,(H,22,24)(H,27,28,29)(H,30,31,32)/b6-3+
InChIKeyUICKSLKIWHRBNQ-ZZXKWVIFSA-N
MW544.63 g/mol
LogP2.61
Rot. Bonds9

About 5-(cyclopropylsulfonylamino)-2-[(E)-2-[4-[(2-methyl-2-sulfopropanoyl)amino]phenyl]ethenyl]benzenesulfonic acid

5-(cyclopropylsulfonylamino)-2-[(E)-2-[4-[(2-methyl-2-sulfopropanoyl)amino]phenyl]ethenyl]benzenesulfonic acid (PubChem CID 89315353) has the molecular formula C21H24N2O9S3 and a molecular weight of 544.63 g/mol. Its IUPAC name is 5-(cyclopropylsulfonylamino)-2-[(E)-2-[4-[(2-methyl-2-sulfopropanoyl)amino]phenyl]ethenyl]benzenesulfonic acid.

Molecular Properties

Compound Name5-(cyclopropylsulfonylamino)-2-[(E)-2-[4-[(2-methyl-2-sulfopropanoyl)amino]phenyl]ethenyl]benzenesulfonic acid
PubChem CID89315353
Molecular FormulaC21H24N2O9S3
Molecular Weight544.63 g/mol
Exact Mass544.06
IUPAC Name5-(cyclopropylsulfonylamino)-2-[(E)-2-[4-[(2-methyl-2-sulfopropanoyl)amino]phenyl]ethenyl]benzenesulfonic acid
SMILESCC(C)(C(=O)Nc1ccc(/C=C/c2ccc(NS(=O)(=O)C3CC3)cc2S(=O)(=O)O)cc1)S(=O)(=O)O
InChIInChI=1S/C21H24N2O9S3/c1-21(2,35(30,31)32)20(24)22-16-8-4-14(5-9-16)3-6-15-7-10-17(13-19(15)34(27,28)29)23-33(25,26)18-11-12-18/h3-10,13,18,23H,11-12H2,1-2H3,(H,22,24)(H,27,28,29)(H,30,31,32)/b6-3+
InChIKeyUICKSLKIWHRBNQ-ZZXKWVIFSA-N
XLogP2.61
TPSA184.01 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.63
LogP ≤ 52.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(cyclopropylsulfonylamino)-2-[(E)-2-[4-[(2-methyl-2-sulfopropanoyl)amino]phenyl]ethenyl]benzenesulfonic acid?
The IUPAC name of 5-(cyclopropylsulfonylamino)-2-[(E)-2-[4-[(2-methyl-2-sulfopropanoyl)amino]phenyl]ethenyl]benzenesulfonic acid (CID 89315353) is 5-(cyclopropylsulfonylamino)-2-[(E)-2-[4-[(2-methyl-2-sulfopropanoyl)amino]phenyl]ethenyl]benzenesulfonic acid.
What is the SMILES notation for 5-(cyclopropylsulfonylamino)-2-[(E)-2-[4-[(2-methyl-2-sulfopropanoyl)amino]phenyl]ethenyl]benzenesulfonic acid?
The canonical SMILES for 5-(cyclopropylsulfonylamino)-2-[(E)-2-[4-[(2-methyl-2-sulfopropanoyl)amino]phenyl]ethenyl]benzenesulfonic acid is CC(C)(C(=O)Nc1ccc(/C=C/c2ccc(NS(=O)(=O)C3CC3)cc2S(=O)(=O)O)cc1)S(=O)(=O)O.
What is the InChIKey of 5-(cyclopropylsulfonylamino)-2-[(E)-2-[4-[(2-methyl-2-sulfopropanoyl)amino]phenyl]ethenyl]benzenesulfonic acid?
The InChIKey is UICKSLKIWHRBNQ-ZZXKWVIFSA-N. The full InChI is InChI=1S/C21H24N2O9S3/c1-21(2,35(30,31)32)20(24)22-16-8-4-14(5-9-16)3-6-15-7-10-17(13-19(15)34(27,28)29)23-33(25,26)18-11-12-18/h3-10,13,18,23H,11-12H2,1-2H3,(H,22,24)(H,27,28,29)(H,30,31,32)/b6-3+.
What are the key properties of 5-(cyclopropylsulfonylamino)-2-[(E)-2-[4-[(2-methyl-2-sulfopropanoyl)amino]phenyl]ethenyl]benzenesulfonic acid?
5-(cyclopropylsulfonylamino)-2-[(E)-2-[4-[(2-methyl-2-sulfopropanoyl)amino]phenyl]ethenyl]benzenesulfonic acid has a molecular weight of 544.63 g/mol, XLogP of 2.61, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclopropylsulfonylamino)-2-[(E)-2-[4-[(2-methyl-2-sulfopropanoyl)amino]phenyl]ethenyl]benzenesulfonic acid is sourced from PubChem (CID 89315353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).