4-methyl-2-[2-[5-[(E)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]phenyl]ethenyl]-2-nitrophenoxy]ethyl]benzenesulfonic acid

C31H36N2O8S — CID 130408684

IUPAC4-methyl-2-[2-[5-[(E)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]phenyl]ethenyl]-2-nitrophenoxy]ethyl]benzenesulfonic acid
SMILESCCCN(C(=O)OC(C)(C)C)c1ccc(/C=C/c2ccc([N+](=O)[O-])c(OCCc3cc(C)ccc3S(=O)(=O)O)c2)cc1
InChIInChI=1S/C31H36N2O8S/c1-6-18-32(30(34)41-31(3,4)5)26-13-10-23(11-14-26)8-9-24-12-15-27(33(35)36)28(21-24)40-19-17-25-20-22(2)7-16-29(25)42(37,38)39/h7-16,20-21H,6,17-19H2,1-5H3,(H,37,38,39)/b9-8+
InChIKeyKQVJVRCFOQWPRV-CMDGGOBGSA-N
MW596.70 g/mol
LogP7.09
Rot. Bonds11

About 4-methyl-2-[2-[5-[(E)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]phenyl]ethenyl]-2-nitrophenoxy]ethyl]benzenesulfonic acid

4-methyl-2-[2-[5-[(E)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]phenyl]ethenyl]-2-nitrophenoxy]ethyl]benzenesulfonic acid (PubChem CID 130408684) has the molecular formula C31H36N2O8S and a molecular weight of 596.70 g/mol. Its IUPAC name is 4-methyl-2-[2-[5-[(E)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]phenyl]ethenyl]-2-nitrophenoxy]ethyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-methyl-2-[2-[5-[(E)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]phenyl]ethenyl]-2-nitrophenoxy]ethyl]benzenesulfonic acid
PubChem CID130408684
Molecular FormulaC31H36N2O8S
Molecular Weight596.70 g/mol
Exact Mass596.22
IUPAC Name4-methyl-2-[2-[5-[(E)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]phenyl]ethenyl]-2-nitrophenoxy]ethyl]benzenesulfonic acid
SMILESCCCN(C(=O)OC(C)(C)C)c1ccc(/C=C/c2ccc([N+](=O)[O-])c(OCCc3cc(C)ccc3S(=O)(=O)O)c2)cc1
InChIInChI=1S/C31H36N2O8S/c1-6-18-32(30(34)41-31(3,4)5)26-13-10-23(11-14-26)8-9-24-12-15-27(33(35)36)28(21-24)40-19-17-25-20-22(2)7-16-29(25)42(37,38)39/h7-16,20-21H,6,17-19H2,1-5H3,(H,37,38,39)/b9-8+
InChIKeyKQVJVRCFOQWPRV-CMDGGOBGSA-N
XLogP7.09
TPSA136.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.70
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[5-[(E)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]phenyl]ethenyl]-2-nitrophenoxy]ethyl 4-methylbenzenesulfonate
CID 130408391
4-methyl-2-[2-[2-[2-[4-[2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]phenoxy]ethoxy]ethoxy]ethyl]benzenesulfonic acid
CID 123260250
2-[2-(N-ethyl-4-nitroanilino)ethyl]-4-methylbenzenesulfonic acid
CID 87484487
4-methyl-2-[(2-nitrophenyl)methyl]benzenesulfonic acid
CID 19386590
2-(5-methyl-2-nitrophenoxy)ethyl acetate
CID 10082949
tert-butyl carbamate;3-(5-methyl-2-nitrophenoxy)propanoic acid
CID 144684493
4-cyano-2-[2-[2-[2-[4-[(E)-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]phenoxy]ethoxy]ethoxy]ethyl]benzenesulfonic acid
CID 89482385
2-[(2,3-dinitrophenyl)methyl]-4-methylbenzenesulfonic acid
CID 87145800
tert-butyl N-ethyl-N-(3-fluoro-4-nitrophenyl)carbamate
CID 125115881
3-[3-[3-(methylamino)-3-oxopropoxy]-4-nitrophenyl]prop-2-enoic acid
CID 76939815
4-methyl-2-[2-(3-nitro-4-phenylmethoxyphenyl)ethyl]benzenesulfonic acid
CID 54250419
tert-butyl N-[4-(aminomethyl)phenyl]-N-propylcarbamate
CID 43275716

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[2-[5-[(E)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]phenyl]ethenyl]-2-nitrophenoxy]ethyl]benzenesulfonic acid?
The IUPAC name of 4-methyl-2-[2-[5-[(E)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]phenyl]ethenyl]-2-nitrophenoxy]ethyl]benzenesulfonic acid (CID 130408684) is 4-methyl-2-[2-[5-[(E)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]phenyl]ethenyl]-2-nitrophenoxy]ethyl]benzenesulfonic acid.
What is the SMILES notation for 4-methyl-2-[2-[5-[(E)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]phenyl]ethenyl]-2-nitrophenoxy]ethyl]benzenesulfonic acid?
The canonical SMILES for 4-methyl-2-[2-[5-[(E)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]phenyl]ethenyl]-2-nitrophenoxy]ethyl]benzenesulfonic acid is CCCN(C(=O)OC(C)(C)C)c1ccc(/C=C/c2ccc([N+](=O)[O-])c(OCCc3cc(C)ccc3S(=O)(=O)O)c2)cc1.
What is the InChIKey of 4-methyl-2-[2-[5-[(E)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]phenyl]ethenyl]-2-nitrophenoxy]ethyl]benzenesulfonic acid?
The InChIKey is KQVJVRCFOQWPRV-CMDGGOBGSA-N. The full InChI is InChI=1S/C31H36N2O8S/c1-6-18-32(30(34)41-31(3,4)5)26-13-10-23(11-14-26)8-9-24-12-15-27(33(35)36)28(21-24)40-19-17-25-20-22(2)7-16-29(25)42(37,38)39/h7-16,20-21H,6,17-19H2,1-5H3,(H,37,38,39)/b9-8+.
What are the key properties of 4-methyl-2-[2-[5-[(E)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]phenyl]ethenyl]-2-nitrophenoxy]ethyl]benzenesulfonic acid?
4-methyl-2-[2-[5-[(E)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]phenyl]ethenyl]-2-nitrophenoxy]ethyl]benzenesulfonic acid has a molecular weight of 596.70 g/mol, XLogP of 7.09, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[2-[5-[(E)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]phenyl]ethenyl]-2-nitrophenoxy]ethyl]benzenesulfonic acid is sourced from PubChem (CID 130408684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).