3-chloro-4-methoxy-N-[(2S)-1-oxo-3-phenyl-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-2-yl]benzenesulfonamide

C29H32ClN3O4S — CID 94862869

IUPAC3-chloro-4-methoxy-N-[(2S)-1-oxo-3-phenyl-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-2-yl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1Cl
InChIInChI=1S/C29H32ClN3O4S/c1-37-28-15-14-25(22-26(28)30)38(35,36)31-27(21-24-11-6-3-7-12-24)29(34)33-19-17-32(18-20-33)16-8-13-23-9-4-2-5-10-23/h2-15,22,27,31H,16-21H2,1H3/b13-8+/t27-/m0/s1
InChIKeyRNKKJXXUBJZKAJ-MJZVOSTQSA-N
MW554.11 g/mol
LogP4.10
Rot. Bonds10

About 3-chloro-4-methoxy-N-[(2S)-1-oxo-3-phenyl-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-2-yl]benzenesulfonamide

3-chloro-4-methoxy-N-[(2S)-1-oxo-3-phenyl-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-2-yl]benzenesulfonamide (PubChem CID 94862869) has the molecular formula C29H32ClN3O4S and a molecular weight of 554.11 g/mol. Its IUPAC name is 3-chloro-4-methoxy-N-[(2S)-1-oxo-3-phenyl-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-methoxy-N-[(2S)-1-oxo-3-phenyl-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-2-yl]benzenesulfonamide
PubChem CID94862869
Molecular FormulaC29H32ClN3O4S
Molecular Weight554.11 g/mol
Exact Mass553.18
IUPAC Name3-chloro-4-methoxy-N-[(2S)-1-oxo-3-phenyl-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-2-yl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1Cl
InChIInChI=1S/C29H32ClN3O4S/c1-37-28-15-14-25(22-26(28)30)38(35,36)31-27(21-24-11-6-3-7-12-24)29(34)33-19-17-32(18-20-33)16-8-13-23-9-4-2-5-10-23/h2-15,22,27,31H,16-21H2,1H3/b13-8+/t27-/m0/s1
InChIKeyRNKKJXXUBJZKAJ-MJZVOSTQSA-N
XLogP4.10
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.11
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-methoxy-3-methyl-N-[(2R)-1-oxo-3-phenyl-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-2-yl]benzenesulfonamide
CID 30143901
3-chloro-4-methoxy-N-[1-(4-methylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide
CID 43888960
3-chloro-4-methoxy-N-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide
CID 30143189
3-chloro-N-[(2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-methoxybenzenesulfonamide
CID 94862849
3-chloro-N-[(2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-methoxybenzenesulfonamide
CID 94862850
(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 30143159
2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenyl-N-propan-2-ylpropanamide
CID 43870877
4-methoxy-3-methyl-N-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]benzenesulfonamide
CID 30143745
4-methoxy-3-methyl-N-[1-oxo-3-phenyl-1-(4-phenylpiperazin-1-yl)propan-2-yl]benzenesulfonamide
CID 43889062
4-methoxy-3-methyl-N-[(2R)-1-oxo-3-phenyl-1-(4-phenylpiperazin-1-yl)propan-2-yl]benzenesulfonamide
CID 30143818
3,4-dimethoxy-N-[(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide
CID 94862831
(2S)-N-tert-butyl-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 28538888

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methoxy-N-[(2S)-1-oxo-3-phenyl-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-2-yl]benzenesulfonamide?
The IUPAC name of 3-chloro-4-methoxy-N-[(2S)-1-oxo-3-phenyl-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-2-yl]benzenesulfonamide (CID 94862869) is 3-chloro-4-methoxy-N-[(2S)-1-oxo-3-phenyl-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-2-yl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-methoxy-N-[(2S)-1-oxo-3-phenyl-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-2-yl]benzenesulfonamide?
The canonical SMILES for 3-chloro-4-methoxy-N-[(2S)-1-oxo-3-phenyl-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-2-yl]benzenesulfonamide is COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1Cl.
What is the InChIKey of 3-chloro-4-methoxy-N-[(2S)-1-oxo-3-phenyl-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-2-yl]benzenesulfonamide?
The InChIKey is RNKKJXXUBJZKAJ-MJZVOSTQSA-N. The full InChI is InChI=1S/C29H32ClN3O4S/c1-37-28-15-14-25(22-26(28)30)38(35,36)31-27(21-24-11-6-3-7-12-24)29(34)33-19-17-32(18-20-33)16-8-13-23-9-4-2-5-10-23/h2-15,22,27,31H,16-21H2,1H3/b13-8+/t27-/m0/s1.
What are the key properties of 3-chloro-4-methoxy-N-[(2S)-1-oxo-3-phenyl-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-2-yl]benzenesulfonamide?
3-chloro-4-methoxy-N-[(2S)-1-oxo-3-phenyl-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-2-yl]benzenesulfonamide has a molecular weight of 554.11 g/mol, XLogP of 4.10, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methoxy-N-[(2S)-1-oxo-3-phenyl-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-2-yl]benzenesulfonamide is sourced from PubChem (CID 94862869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).