(2S)-2-[[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]sulfonylamino]propanoate

C18H15ClNO5S- — CID 7811833

IUPAC(2S)-2-[[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]sulfonylamino]propanoate
SMILESC[C@H](NS(=O)(=O)c1ccc(C(=O)/C=C/c2ccc(Cl)cc2)cc1)C(=O)[O-]
InChIInChI=1S/C18H16ClNO5S/c1-12(18(22)23)20-26(24,25)16-9-5-14(6-10-16)17(21)11-4-13-2-7-15(19)8-3-13/h2-12,20H,1H3,(H,22,23)/p-1/b11-4+/t12-/m0/s1
InChIKeyFQBUNYLGZVLAHO-QNCMIEPLSA-M
MW392.84 g/mol
LogP1.65
Rot. Bonds7

About (2S)-2-[[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]sulfonylamino]propanoate

(2S)-2-[[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]sulfonylamino]propanoate (PubChem CID 7811833) has the molecular formula C18H15ClNO5S- and a molecular weight of 392.84 g/mol. Its IUPAC name is (2S)-2-[[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]sulfonylamino]propanoate.

Molecular Properties

Compound Name(2S)-2-[[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]sulfonylamino]propanoate
PubChem CID7811833
Molecular FormulaC18H15ClNO5S-
Molecular Weight392.84 g/mol
Exact Mass392.04
IUPAC Name(2S)-2-[[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]sulfonylamino]propanoate
SMILESC[C@H](NS(=O)(=O)c1ccc(C(=O)/C=C/c2ccc(Cl)cc2)cc1)C(=O)[O-]
InChIInChI=1S/C18H16ClNO5S/c1-12(18(22)23)20-26(24,25)16-9-5-14(6-10-16)17(21)11-4-13-2-7-15(19)8-3-13/h2-12,20H,1H3,(H,22,23)/p-1/b11-4+/t12-/m0/s1
InChIKeyFQBUNYLGZVLAHO-QNCMIEPLSA-M
XLogP1.65
TPSA103.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.84
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]-3-(4-chlorophenyl)sulfonylurea
CID 16734964
4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]benzoate
CID 7918870
1-(4-chlorophenyl)sulfonyl-3-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenyl]urea
CID 16734957
(2R)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 6933874
(2R)-2-[[4-[(E)-2-carboxylatoethenyl]phenyl]sulfonylamino]-3-methylbutanoate
CID 6936085
4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-N-(5-methyl-2-phenylpyrazol-3-yl)benzenesulfonamide
CID 11145237
4-chloro-N-[(2S)-1-[2-(4-methylsulfonylbenzoyl)hydrazinyl]-1-oxopropan-2-yl]benzenesulfonamide
CID 34963656
2-[[5-(4-chlorophenyl)sulfonyl-2-methylphenyl]sulfonylamino]propanoate
CID 78554929
(Z)-3-(4-chlorophenyl)-1-phenylprop-2-en-1-one
CID 7292267
4-chloro-N-[3-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl]benzenesulfonamide
CID 164991541
(2R)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]propanoic acid
CID 51715390
1-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 625655

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]sulfonylamino]propanoate?
The IUPAC name of (2S)-2-[[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]sulfonylamino]propanoate (CID 7811833) is (2S)-2-[[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]sulfonylamino]propanoate.
What is the SMILES notation for (2S)-2-[[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]sulfonylamino]propanoate?
The canonical SMILES for (2S)-2-[[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]sulfonylamino]propanoate is C[C@H](NS(=O)(=O)c1ccc(C(=O)/C=C/c2ccc(Cl)cc2)cc1)C(=O)[O-].
What is the InChIKey of (2S)-2-[[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]sulfonylamino]propanoate?
The InChIKey is FQBUNYLGZVLAHO-QNCMIEPLSA-M. The full InChI is InChI=1S/C18H16ClNO5S/c1-12(18(22)23)20-26(24,25)16-9-5-14(6-10-16)17(21)11-4-13-2-7-15(19)8-3-13/h2-12,20H,1H3,(H,22,23)/p-1/b11-4+/t12-/m0/s1.
What are the key properties of (2S)-2-[[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]sulfonylamino]propanoate?
(2S)-2-[[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]sulfonylamino]propanoate has a molecular weight of 392.84 g/mol, XLogP of 1.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]sulfonylamino]propanoate is sourced from PubChem (CID 7811833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).