1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-[4-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone

C24H35N3O4S — CID 110658858

IUPAC1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-[4-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCOc1cc(C)c(S(=O)(=O)N2CCN(CC(=O)c3cc(C)n(C(C)C)c3C)CC2)cc1C
InChIInChI=1S/C24H35N3O4S/c1-16(2)27-19(5)14-21(20(27)6)22(28)15-25-8-10-26(11-9-25)32(29,30)24-13-17(3)23(31-7)12-18(24)4/h12-14,16H,8-11,15H2,1-7H3
InChIKeyNPYLILBOYARTOV-UHFFFAOYSA-N
MW461.63 g/mol
LogP3.50
Rot. Bonds7

About 1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-[4-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone

1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-[4-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 110658858) has the molecular formula C24H35N3O4S and a molecular weight of 461.63 g/mol. Its IUPAC name is 1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-[4-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-[4-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone
PubChem CID110658858
Molecular FormulaC24H35N3O4S
Molecular Weight461.63 g/mol
Exact Mass461.23
IUPAC Name1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-[4-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCOc1cc(C)c(S(=O)(=O)N2CCN(CC(=O)c3cc(C)n(C(C)C)c3C)CC2)cc1C
InChIInChI=1S/C24H35N3O4S/c1-16(2)27-19(5)14-21(20(27)6)22(28)15-25-8-10-26(11-9-25)32(29,30)24-13-17(3)23(31-7)12-18(24)4/h12-14,16H,8-11,15H2,1-7H3
InChIKeyNPYLILBOYARTOV-UHFFFAOYSA-N
XLogP3.50
TPSA71.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.63
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 110658853
1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[4-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 110659015
2-(azepan-1-yl)-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone
CID 110654057
2-(4-benzylsulfonylpiperazin-1-yl)-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone
CID 8694229
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone
CID 110654045
1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 110659007
6-[4-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one
CID 110658870
1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]ethanone
CID 110658866
1-ethyl-4-(5-methoxy-2,4-dimethylphenyl)sulfonylpiperazine
CID 6464192
4-(4-methoxy-2,5-dimethylphenyl)sulfonyl-1-methylpiperazin-2-one
CID 110708150
1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[4-(4-methoxy-3-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 110659436
1-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperidine
CID 801464

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-[4-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-[4-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone (CID 110658858) is 1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-[4-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-[4-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-[4-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone is COc1cc(C)c(S(=O)(=O)N2CCN(CC(=O)c3cc(C)n(C(C)C)c3C)CC2)cc1C.
What is the InChIKey of 1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-[4-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is NPYLILBOYARTOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O4S/c1-16(2)27-19(5)14-21(20(27)6)22(28)15-25-8-10-26(11-9-25)32(29,30)24-13-17(3)23(31-7)12-18(24)4/h12-14,16H,8-11,15H2,1-7H3.
What are the key properties of 1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-[4-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone?
1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-[4-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 461.63 g/mol, XLogP of 3.50, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-[4-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 110658858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).