1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone

C25H35N3O3S — CID 110659286

IUPAC1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCc1ccc(S(=O)(=O)N2CCN(CC(=O)c3cc(C)n(C4CCCC4)c3C)CC2)cc1C
InChIInChI=1S/C25H35N3O3S/c1-18-9-10-23(15-19(18)2)32(30,31)27-13-11-26(12-14-27)17-25(29)24-16-20(3)28(21(24)4)22-7-5-6-8-22/h9-10,15-16,22H,5-8,11-14,17H2,1-4H3
InChIKeyLGLLYOFJFXCGBE-UHFFFAOYSA-N
MW457.64 g/mol
LogP4.03
Rot. Bonds6

About 1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone

1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 110659286) has the molecular formula C25H35N3O3S and a molecular weight of 457.64 g/mol. Its IUPAC name is 1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone
PubChem CID110659286
Molecular FormulaC25H35N3O3S
Molecular Weight457.64 g/mol
Exact Mass457.24
IUPAC Name1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCc1ccc(S(=O)(=O)N2CCN(CC(=O)c3cc(C)n(C4CCCC4)c3C)CC2)cc1C
InChIInChI=1S/C25H35N3O3S/c1-18-9-10-23(15-19(18)2)32(30,31)27-13-11-26(12-14-27)17-25(29)24-16-20(3)28(21(24)4)22-7-5-6-8-22/h9-10,15-16,22H,5-8,11-14,17H2,1-4H3
InChIKeyLGLLYOFJFXCGBE-UHFFFAOYSA-N
XLogP4.03
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.64
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(3-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 110659156
1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]ethanone
CID 110659331
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 110659139
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]ethanone
CID 8691143
1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanone
CID 110659307
1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-(4-propylsulfonylpiperazin-1-yl)ethanone
CID 110659279
N-[5-[4-[2-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide
CID 110659337
4-[2-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-N,N-dimethylpiperazine-1-carboxamide
CID 110659261
1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[4-(4-methoxy-3-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 110659436
2-(4-benzoylpiperazin-1-yl)-1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 110659197
1-cyclopentyl-4-(3,4-dimethylphenyl)sulfonylpiperazine
CID 110708923
1-[4-[2-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]butan-1-one
CID 110659186

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone (CID 110659286) is 1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone is Cc1ccc(S(=O)(=O)N2CCN(CC(=O)c3cc(C)n(C4CCCC4)c3C)CC2)cc1C.
What is the InChIKey of 1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is LGLLYOFJFXCGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O3S/c1-18-9-10-23(15-19(18)2)32(30,31)27-13-11-26(12-14-27)17-25(29)24-16-20(3)28(21(24)4)22-7-5-6-8-22/h9-10,15-16,22H,5-8,11-14,17H2,1-4H3.
What are the key properties of 1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone?
1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 457.64 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 110659286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).