(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone

C25H31N3O4S — CID 28590967

IUPAC(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
SMILESCOc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C25H31N3O4S/c1-32-24-12-11-22(33(30,31)28-14-5-6-15-28)20-23(24)25(29)27-18-16-26(17-19-27)13-7-10-21-8-3-2-4-9-21/h2-4,7-12,20H,5-6,13-19H2,1H3/b10-7+
InChIKeyVMOCJPUUWOHLDM-JXMROGBWSA-N
MW469.61 g/mol
LogP2.95
Rot. Bonds7

About (2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone

(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone (PubChem CID 28590967) has the molecular formula C25H31N3O4S and a molecular weight of 469.61 g/mol. Its IUPAC name is (2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
PubChem CID28590967
Molecular FormulaC25H31N3O4S
Molecular Weight469.61 g/mol
Exact Mass469.20
IUPAC Name(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
SMILESCOc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C25H31N3O4S/c1-32-24-12-11-22(33(30,31)28-14-5-6-15-28)20-23(24)25(29)27-18-16-26(17-19-27)13-7-10-21-8-3-2-4-9-21/h2-4,7-12,20H,5-6,13-19H2,1H3/b10-7+
InChIKeyVMOCJPUUWOHLDM-JXMROGBWSA-N
XLogP2.95
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2-methoxyphenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 4177112
1-(4-methoxy-3-methylphenyl)sulfonyl-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 991810
1-(4-methoxy-3-methylphenyl)sulfonyl-4-(3-phenylprop-2-enyl)piperazine
CID 991809
[1-(5-chloro-2-methoxybenzoyl)piperidin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 55624001
(4-benzylpiperazin-1-yl)-[2-methoxy-5-(4-methylpiperidin-1-yl)sulfonylphenyl]methanone
CID 28591235
[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-(4-methylpiperazin-4-ium-1-yl)methanone
CID 7964116
1-(3,4-dimethylphenyl)sulfonyl-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 19683006
(3-hydroxy-4-methoxyphenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 168948492
[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-(1-oxo-1,4-thiazinan-4-yl)methanone
CID 56544019
2-(3,4-dimethoxyphenyl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone
CID 6025296
1-[5-(azepan-1-ylsulfonyl)-2-methoxybenzoyl]piperidine-4-carboxamide
CID 28591148
4-methoxy-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 28569021

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?
The IUPAC name of (2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone (CID 28590967) is (2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone.
What is the SMILES notation for (2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?
The canonical SMILES for (2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone is COc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)N1CCN(C/C=C/c2ccccc2)CC1.
What is the InChIKey of (2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?
The InChIKey is VMOCJPUUWOHLDM-JXMROGBWSA-N. The full InChI is InChI=1S/C25H31N3O4S/c1-32-24-12-11-22(33(30,31)28-14-5-6-15-28)20-23(24)25(29)27-18-16-26(17-19-27)13-7-10-21-8-3-2-4-9-21/h2-4,7-12,20H,5-6,13-19H2,1H3/b10-7+.
What are the key properties of (2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?
(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone has a molecular weight of 469.61 g/mol, XLogP of 2.95, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone is sourced from PubChem (CID 28590967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).