2-[(E)-2-[2-methyl-4-(propan-2-ylamino)phenyl]ethenyl]-5-(propan-2-ylamino)benzenesulfonic acid

C21H28N2O3S — CID 157478977

IUPAC2-[(E)-2-[2-methyl-4-(propan-2-ylamino)phenyl]ethenyl]-5-(propan-2-ylamino)benzenesulfonic acid
SMILESCc1cc(NC(C)C)ccc1/C=C/c1ccc(NC(C)C)cc1S(=O)(=O)O
InChIInChI=1S/C21H28N2O3S/c1-14(2)22-19-10-8-17(16(5)12-19)6-7-18-9-11-20(23-15(3)4)13-21(18)27(24,25)26/h6-15,22-23H,1-5H3,(H,24,25,26)/b7-6+
InChIKeyNLPKDJKJEXNGBW-VOTSOKGWSA-N
MW388.53 g/mol
LogP5.05
Rot. Bonds7

About 2-[(E)-2-[2-methyl-4-(propan-2-ylamino)phenyl]ethenyl]-5-(propan-2-ylamino)benzenesulfonic acid

2-[(E)-2-[2-methyl-4-(propan-2-ylamino)phenyl]ethenyl]-5-(propan-2-ylamino)benzenesulfonic acid (PubChem CID 157478977) has the molecular formula C21H28N2O3S and a molecular weight of 388.53 g/mol. Its IUPAC name is 2-[(E)-2-[2-methyl-4-(propan-2-ylamino)phenyl]ethenyl]-5-(propan-2-ylamino)benzenesulfonic acid.

Molecular Properties

Compound Name2-[(E)-2-[2-methyl-4-(propan-2-ylamino)phenyl]ethenyl]-5-(propan-2-ylamino)benzenesulfonic acid
PubChem CID157478977
Molecular FormulaC21H28N2O3S
Molecular Weight388.53 g/mol
Exact Mass388.18
IUPAC Name2-[(E)-2-[2-methyl-4-(propan-2-ylamino)phenyl]ethenyl]-5-(propan-2-ylamino)benzenesulfonic acid
SMILESCc1cc(NC(C)C)ccc1/C=C/c1ccc(NC(C)C)cc1S(=O)(=O)O
InChIInChI=1S/C21H28N2O3S/c1-14(2)22-19-10-8-17(16(5)12-19)6-7-18-9-11-20(23-15(3)4)13-21(18)27(24,25)26/h6-15,22-23H,1-5H3,(H,24,25,26)/b7-6+
InChIKeyNLPKDJKJEXNGBW-VOTSOKGWSA-N
XLogP5.05
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.53
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 2-[(E)-2-[2-methyl-4-(propan-2-ylamino)phenyl]ethenyl]-5-(propan-2-ylamino)benzenesulfonic acid?
The IUPAC name of 2-[(E)-2-[2-methyl-4-(propan-2-ylamino)phenyl]ethenyl]-5-(propan-2-ylamino)benzenesulfonic acid (CID 157478977) is 2-[(E)-2-[2-methyl-4-(propan-2-ylamino)phenyl]ethenyl]-5-(propan-2-ylamino)benzenesulfonic acid.
What is the SMILES notation for 2-[(E)-2-[2-methyl-4-(propan-2-ylamino)phenyl]ethenyl]-5-(propan-2-ylamino)benzenesulfonic acid?
The canonical SMILES for 2-[(E)-2-[2-methyl-4-(propan-2-ylamino)phenyl]ethenyl]-5-(propan-2-ylamino)benzenesulfonic acid is Cc1cc(NC(C)C)ccc1/C=C/c1ccc(NC(C)C)cc1S(=O)(=O)O.
What is the InChIKey of 2-[(E)-2-[2-methyl-4-(propan-2-ylamino)phenyl]ethenyl]-5-(propan-2-ylamino)benzenesulfonic acid?
The InChIKey is NLPKDJKJEXNGBW-VOTSOKGWSA-N. The full InChI is InChI=1S/C21H28N2O3S/c1-14(2)22-19-10-8-17(16(5)12-19)6-7-18-9-11-20(23-15(3)4)13-21(18)27(24,25)26/h6-15,22-23H,1-5H3,(H,24,25,26)/b7-6+.
What are the key properties of 2-[(E)-2-[2-methyl-4-(propan-2-ylamino)phenyl]ethenyl]-5-(propan-2-ylamino)benzenesulfonic acid?
2-[(E)-2-[2-methyl-4-(propan-2-ylamino)phenyl]ethenyl]-5-(propan-2-ylamino)benzenesulfonic acid has a molecular weight of 388.53 g/mol, XLogP of 5.05, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[2-methyl-4-(propan-2-ylamino)phenyl]ethenyl]-5-(propan-2-ylamino)benzenesulfonic acid is sourced from PubChem (CID 157478977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).