3-[[3-[(Z)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]sulfonylamino]propanoic acid

C18H16ClNO5S — CID 129407480

IUPAC3-[[3-[(Z)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]sulfonylamino]propanoic acid
SMILESO=C(O)CCNS(=O)(=O)c1cccc(C(=O)/C=C\c2ccc(Cl)cc2)c1
InChIInChI=1S/C18H16ClNO5S/c19-15-7-4-13(5-8-15)6-9-17(21)14-2-1-3-16(12-14)26(24,25)20-11-10-18(22)23/h1-9,12,20H,10-11H2,(H,22,23)/b9-6-
InChIKeyJNDKPHBVFHLLHH-TWGQIWQCSA-N
MW393.85 g/mol
LogP2.99
Rot. Bonds8

About 3-[[3-[(Z)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]sulfonylamino]propanoic acid

3-[[3-[(Z)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]sulfonylamino]propanoic acid (PubChem CID 129407480) has the molecular formula C18H16ClNO5S and a molecular weight of 393.85 g/mol. Its IUPAC name is 3-[[3-[(Z)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-[[3-[(Z)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]sulfonylamino]propanoic acid
PubChem CID129407480
Molecular FormulaC18H16ClNO5S
Molecular Weight393.85 g/mol
Exact Mass393.04
IUPAC Name3-[[3-[(Z)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]sulfonylamino]propanoic acid
SMILESO=C(O)CCNS(=O)(=O)c1cccc(C(=O)/C=C\c2ccc(Cl)cc2)c1
InChIInChI=1S/C18H16ClNO5S/c19-15-7-4-13(5-8-15)6-9-17(21)14-2-1-3-16(12-14)26(24,25)20-11-10-18(22)23/h1-9,12,20H,10-11H2,(H,22,23)/b9-6-
InChIKeyJNDKPHBVFHLLHH-TWGQIWQCSA-N
XLogP2.99
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.85
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[(3-methoxycarbonylphenyl)sulfonylamino]propanoic acid
CID 43093020
(Z)-3-(4-chlorophenyl)-1-phenylprop-2-en-1-one
CID 7292267
3-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonylamino]propanoic acid
CID 43237715
(E)-1-[3-[bis(2-hydroxyethyl)amino]phenyl]-3-(4-chlorophenyl)prop-2-en-1-one
CID 86578548
4-[(3-chlorophenyl)sulfonylamino]butanoic acid
CID 28829036
3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoic acid
CID 697756
4-chloro-N-[3-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl]benzenesulfonamide
CID 164991541
3-[3-[(3-amino-3-oxopropyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 76907979
3-[[3-[(Z)-N-(2-chloroanilino)-C-methylcarbonimidoyl]phenyl]sulfonylamino]propanoic acid
CID 9069723
3-[[4-[(E)-3-(1-benzylpyrazol-4-yl)prop-2-enoyl]phenyl]sulfonylamino]propanoic acid
CID 34427802
3-[[3-[(Z)-N-(3-chloro-4-methylanilino)-C-methylcarbonimidoyl]phenyl]sulfonylamino]propanoic acid
CID 9069189
3-[(3-acetylphenyl)sulfonylamino]-N-[(4-chlorophenyl)-phenylmethyl]propanamide
CID 60522060

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(Z)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]sulfonylamino]propanoic acid?
The IUPAC name of 3-[[3-[(Z)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]sulfonylamino]propanoic acid (CID 129407480) is 3-[[3-[(Z)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]sulfonylamino]propanoic acid.
What is the SMILES notation for 3-[[3-[(Z)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]sulfonylamino]propanoic acid?
The canonical SMILES for 3-[[3-[(Z)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]sulfonylamino]propanoic acid is O=C(O)CCNS(=O)(=O)c1cccc(C(=O)/C=C\c2ccc(Cl)cc2)c1.
What is the InChIKey of 3-[[3-[(Z)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]sulfonylamino]propanoic acid?
The InChIKey is JNDKPHBVFHLLHH-TWGQIWQCSA-N. The full InChI is InChI=1S/C18H16ClNO5S/c19-15-7-4-13(5-8-15)6-9-17(21)14-2-1-3-16(12-14)26(24,25)20-11-10-18(22)23/h1-9,12,20H,10-11H2,(H,22,23)/b9-6-.
What are the key properties of 3-[[3-[(Z)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]sulfonylamino]propanoic acid?
3-[[3-[(Z)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]sulfonylamino]propanoic acid has a molecular weight of 393.85 g/mol, XLogP of 2.99, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(Z)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]sulfonylamino]propanoic acid is sourced from PubChem (CID 129407480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).