(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone

C22H27N3O3S — CID 17454186

IUPAC(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone
SMILESCc1cc(C(=O)N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)c(C)n1C1CC1
InChIInChI=1S/C22H27N3O3S/c1-17-16-21(18(2)25(17)20-8-9-20)22(26)23-11-13-24(14-12-23)29(27,28)15-10-19-6-4-3-5-7-19/h3-7,10,15-16,20H,8-9,11-14H2,1-2H3/b15-10+
InChIKeyZZIFQOYJIFVLDS-XNTDXEJSSA-N
MW413.54 g/mol
LogP3.20
Rot. Bonds5

About (1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone

(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone (PubChem CID 17454186) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is (1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone
PubChem CID17454186
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC Name(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone
SMILESCc1cc(C(=O)N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)c(C)n1C1CC1
InChIInChI=1S/C22H27N3O3S/c1-17-16-21(18(2)25(17)20-8-9-20)22(26)23-11-13-24(14-12-23)29(27,28)15-10-19-6-4-3-5-7-19/h3-7,10,15-16,20H,8-9,11-14H2,1-2H3/b15-10+
InChIKeyZZIFQOYJIFVLDS-XNTDXEJSSA-N
XLogP3.20
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone with MolForge

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Related Compounds

(2-bromophenyl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone
CID 26870461
(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]methanone
CID 112823559
4-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)piperazine-1-carbaldehyde
CID 110698857
(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110809950
(4-benzylpiperazin-1-yl)-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methanone
CID 36677795
phenyl 4-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)piperazine-1-carboxylate
CID 110803594
(2,6-dimethylquinolin-4-yl)-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]methanone
CID 73419376
(2,4-dimethoxyphenyl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone
CID 9496766
(5-methyl-1-phenylpyrazol-3-yl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone
CID 55755585
(2-methylcyclopropyl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone
CID 51154227
(2,5-dimethylpyrazol-3-yl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone
CID 55884111
[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
CID 33222733

Frequently Asked Questions

What is the IUPAC name of (1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone?
The IUPAC name of (1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone (CID 17454186) is (1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for (1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for (1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone is Cc1cc(C(=O)N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)c(C)n1C1CC1.
What is the InChIKey of (1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone?
The InChIKey is ZZIFQOYJIFVLDS-XNTDXEJSSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-17-16-21(18(2)25(17)20-8-9-20)22(26)23-11-13-24(14-12-23)29(27,28)15-10-19-6-4-3-5-7-19/h3-7,10,15-16,20H,8-9,11-14H2,1-2H3/b15-10+.
What are the key properties of (1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone?
(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone has a molecular weight of 413.54 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 17454186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).