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

C22H30N2O3S — CID 158211422

IUPAC5-(tert-butylamino)-2-[(E)-2-[2-methyl-4-(propan-2-ylamino)phenyl]ethenyl]benzenesulfonic acid
SMILESCc1cc(NC(C)C)ccc1/C=C/c1ccc(NC(C)(C)C)cc1S(=O)(=O)O
InChIInChI=1S/C22H30N2O3S/c1-15(2)23-19-11-9-17(16(3)13-19)7-8-18-10-12-20(24-22(4,5)6)14-21(18)28(25,26)27/h7-15,23-24H,1-6H3,(H,25,26,27)/b8-7+
InChIKeyLTVDCVZDCIYTQY-BQYQJAHWSA-N
MW402.56 g/mol
LogP5.44
Rot. Bonds6

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

5-(tert-butylamino)-2-[(E)-2-[2-methyl-4-(propan-2-ylamino)phenyl]ethenyl]benzenesulfonic acid (PubChem CID 158211422) has the molecular formula C22H30N2O3S and a molecular weight of 402.56 g/mol. Its IUPAC name is 5-(tert-butylamino)-2-[(E)-2-[2-methyl-4-(propan-2-ylamino)phenyl]ethenyl]benzenesulfonic acid.

Molecular Properties

Compound Name5-(tert-butylamino)-2-[(E)-2-[2-methyl-4-(propan-2-ylamino)phenyl]ethenyl]benzenesulfonic acid
PubChem CID158211422
Molecular FormulaC22H30N2O3S
Molecular Weight402.56 g/mol
Exact Mass402.20
IUPAC Name5-(tert-butylamino)-2-[(E)-2-[2-methyl-4-(propan-2-ylamino)phenyl]ethenyl]benzenesulfonic acid
SMILESCc1cc(NC(C)C)ccc1/C=C/c1ccc(NC(C)(C)C)cc1S(=O)(=O)O
InChIInChI=1S/C22H30N2O3S/c1-15(2)23-19-11-9-17(16(3)13-19)7-8-18-10-12-20(24-22(4,5)6)14-21(18)28(25,26)27/h7-15,23-24H,1-6H3,(H,25,26,27)/b8-7+
InChIKeyLTVDCVZDCIYTQY-BQYQJAHWSA-N
XLogP5.44
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.56
LogP ≤ 55.44
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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Related Compounds

2-[(E)-2-[2-methyl-4-(propan-2-ylamino)phenyl]ethenyl]-5-(propan-2-ylamino)benzenesulfonic acid
CID 157478977
5-(methylamino)-2-[(E)-2-[2-methyl-4-(methylamino)phenyl]ethenyl]benzenesulfonic acid
CID 18716024
5-acetamido-2-[(E)-2-[4-(propan-2-ylcarbamoylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 71487411
sodium 5-acetamido-2-[(E)-2-[4-(propan-2-ylcarbamothioylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 71487137
5-(methylamino)-2-[(E)-2-[4-(methylamino)-2-(trihydroxy-λ4-sulfanyl)phenyl]ethenyl]benzenesulfonic acid
CID 21028163
5-(methylcarbamothioylamino)-2-[2-[4-(methylcarbamothioylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 173494962
5-acetamido-2-[(E)-2-[4-(2,5-dioxopyrrol-1-yl)-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 6449851
5-[[4,6-bis(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4,6-bis(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 118923030
5-[(2-methoxyacetyl)amino]-2-[(E)-2-[4-[(2-methoxyacetyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 89315900
5-[[4,6-bis[bis(2-hydroxypropan-2-yl)amino]-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4,6-bis[bis(2-hydroxypropan-2-yl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 57293795
sodium 5-acetamido-2-[(E)-2-[4-[(2-methoxyacetyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 71486826
sodium 5-[(2-methoxyacetyl)amino]-2-[(E)-2-[4-(2-methylpropanoylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 71487009

Frequently Asked Questions

What is the IUPAC name of 5-(tert-butylamino)-2-[(E)-2-[2-methyl-4-(propan-2-ylamino)phenyl]ethenyl]benzenesulfonic acid?
The IUPAC name of 5-(tert-butylamino)-2-[(E)-2-[2-methyl-4-(propan-2-ylamino)phenyl]ethenyl]benzenesulfonic acid (CID 158211422) is 5-(tert-butylamino)-2-[(E)-2-[2-methyl-4-(propan-2-ylamino)phenyl]ethenyl]benzenesulfonic acid.
What is the SMILES notation for 5-(tert-butylamino)-2-[(E)-2-[2-methyl-4-(propan-2-ylamino)phenyl]ethenyl]benzenesulfonic acid?
The canonical SMILES for 5-(tert-butylamino)-2-[(E)-2-[2-methyl-4-(propan-2-ylamino)phenyl]ethenyl]benzenesulfonic acid is Cc1cc(NC(C)C)ccc1/C=C/c1ccc(NC(C)(C)C)cc1S(=O)(=O)O.
What is the InChIKey of 5-(tert-butylamino)-2-[(E)-2-[2-methyl-4-(propan-2-ylamino)phenyl]ethenyl]benzenesulfonic acid?
The InChIKey is LTVDCVZDCIYTQY-BQYQJAHWSA-N. The full InChI is InChI=1S/C22H30N2O3S/c1-15(2)23-19-11-9-17(16(3)13-19)7-8-18-10-12-20(24-22(4,5)6)14-21(18)28(25,26)27/h7-15,23-24H,1-6H3,(H,25,26,27)/b8-7+.
What are the key properties of 5-(tert-butylamino)-2-[(E)-2-[2-methyl-4-(propan-2-ylamino)phenyl]ethenyl]benzenesulfonic acid?
5-(tert-butylamino)-2-[(E)-2-[2-methyl-4-(propan-2-ylamino)phenyl]ethenyl]benzenesulfonic acid has a molecular weight of 402.56 g/mol, XLogP of 5.44, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(tert-butylamino)-2-[(E)-2-[2-methyl-4-(propan-2-ylamino)phenyl]ethenyl]benzenesulfonic acid is sourced from PubChem (CID 158211422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).