3-[4-[(Z)-N-[(4-ethoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoic acid

C18H22N2O6S — CID 9391439

IUPAC3-[4-[(Z)-N-[(4-ethoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoic acid
SMILESCCOc1ccc(S(=O)(=O)N/N=C(/C)c2cc(CCC(=O)O)oc2C)cc1
InChIInChI=1S/C18H22N2O6S/c1-4-25-14-5-8-16(9-6-14)27(23,24)20-19-12(2)17-11-15(26-13(17)3)7-10-18(21)22/h5-6,8-9,11,20H,4,7,10H2,1-3H3,(H,21,22)/b19-12-
InChIKeyBGXFQZICRGTXJM-UNOMPAQXSA-N
MW394.45 g/mol
LogP2.71
Rot. Bonds9

About 3-[4-[(Z)-N-[(4-ethoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoic acid

3-[4-[(Z)-N-[(4-ethoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoic acid (PubChem CID 9391439) has the molecular formula C18H22N2O6S and a molecular weight of 394.45 g/mol. Its IUPAC name is 3-[4-[(Z)-N-[(4-ethoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(Z)-N-[(4-ethoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoic acid
PubChem CID9391439
Molecular FormulaC18H22N2O6S
Molecular Weight394.45 g/mol
Exact Mass394.12
IUPAC Name3-[4-[(Z)-N-[(4-ethoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoic acid
SMILESCCOc1ccc(S(=O)(=O)N/N=C(/C)c2cc(CCC(=O)O)oc2C)cc1
InChIInChI=1S/C18H22N2O6S/c1-4-25-14-5-8-16(9-6-14)27(23,24)20-19-12(2)17-11-15(26-13(17)3)7-10-18(21)22/h5-6,8-9,11,20H,4,7,10H2,1-3H3,(H,21,22)/b19-12-
InChIKeyBGXFQZICRGTXJM-UNOMPAQXSA-N
XLogP2.71
TPSA118.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-ethoxy-N-(5-methylhexan-2-ylideneamino)benzenesulfonamide
CID 3450760
N-[(E)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-4-ethoxybenzenesulfonamide
CID 135683893
4-ethoxy-N-[(Z)-1-(4-ethylphenyl)ethylideneamino]benzenesulfonamide
CID 9078161
3-[5-methyl-4-[(Z)-C-methyl-N-[[2-oxo-2-(propan-2-ylamino)acetyl]amino]carbonimidoyl]furan-2-yl]propanoic acid
CID 9397894
3-[4-[(Z)-N-[[2-(4-tert-butylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoate
CID 9391511
3-[4-[(Z)-N-(butylcarbamothioylamino)-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoic acid
CID 9392388
ethyl 5-[N-[(4-ethoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 5179469
4-ethoxy-N-[1-(4-methoxyphenyl)propan-2-ylideneamino]benzenesulfonamide
CID 4279962
4-[(Z)-N-[(4-ethoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]-N-(furan-2-ylmethyl)benzenesulfonamide
CID 29354790
6-[(4-ethoxyphenyl)sulfonylamino]hexanoic acid
CID 43237660
2-[4-[(4-ethoxyphenyl)sulfonylamino]phenoxy]acetic acid
CID 1260151
4-ethoxy-N-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]benzenesulfonamide
CID 9212611

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(Z)-N-[(4-ethoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoic acid?
The IUPAC name of 3-[4-[(Z)-N-[(4-ethoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoic acid (CID 9391439) is 3-[4-[(Z)-N-[(4-ethoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoic acid.
What is the SMILES notation for 3-[4-[(Z)-N-[(4-ethoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoic acid?
The canonical SMILES for 3-[4-[(Z)-N-[(4-ethoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoic acid is CCOc1ccc(S(=O)(=O)N/N=C(/C)c2cc(CCC(=O)O)oc2C)cc1.
What is the InChIKey of 3-[4-[(Z)-N-[(4-ethoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoic acid?
The InChIKey is BGXFQZICRGTXJM-UNOMPAQXSA-N. The full InChI is InChI=1S/C18H22N2O6S/c1-4-25-14-5-8-16(9-6-14)27(23,24)20-19-12(2)17-11-15(26-13(17)3)7-10-18(21)22/h5-6,8-9,11,20H,4,7,10H2,1-3H3,(H,21,22)/b19-12-.
What are the key properties of 3-[4-[(Z)-N-[(4-ethoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoic acid?
3-[4-[(Z)-N-[(4-ethoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoic acid has a molecular weight of 394.45 g/mol, XLogP of 2.71, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(Z)-N-[(4-ethoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoic acid is sourced from PubChem (CID 9391439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).