1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]ethanone

C22H29Cl2N3O3S — CID 110659005

IUPAC1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCc1cc(C(=O)CN2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)c(C)n1C(C)(C)C
InChIInChI=1S/C22H29Cl2N3O3S/c1-15-12-18(16(2)27(15)22(3,4)5)21(28)14-25-8-10-26(11-9-25)31(29,30)17-6-7-19(23)20(24)13-17/h6-7,12-13H,8-11,14H2,1-5H3
InChIKeyUNZMLDQMRYVHSS-UHFFFAOYSA-N
MW486.47 g/mol
LogP4.36
Rot. Bonds5

About 1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]ethanone

1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 110659005) has the molecular formula C22H29Cl2N3O3S and a molecular weight of 486.47 g/mol. Its IUPAC name is 1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]ethanone
PubChem CID110659005
Molecular FormulaC22H29Cl2N3O3S
Molecular Weight486.47 g/mol
Exact Mass485.13
IUPAC Name1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCc1cc(C(=O)CN2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)c(C)n1C(C)(C)C
InChIInChI=1S/C22H29Cl2N3O3S/c1-15-12-18(16(2)27(15)22(3,4)5)21(28)14-25-8-10-26(11-9-25)31(29,30)17-6-7-19(23)20(24)13-17/h6-7,12-13H,8-11,14H2,1-5H3
InChIKeyUNZMLDQMRYVHSS-UHFFFAOYSA-N
XLogP4.36
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.47
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 110659021
2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 110659052
1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 110658998
1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[4-(5-ethylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanone
CID 110659018
1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 110659007
2-[4-(3-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 110659156
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 8693026
1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(4-ethylpiperazin-1-yl)ethanone
CID 110654182
1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[4-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 110659015
N-[5-[4-[2-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide
CID 110659049
2-(4-benzylpiperazin-1-yl)-1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 110654213
2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 26575757

Frequently Asked Questions

What is the IUPAC name of 1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]ethanone (CID 110659005) is 1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]ethanone is Cc1cc(C(=O)CN2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)c(C)n1C(C)(C)C.
What is the InChIKey of 1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is UNZMLDQMRYVHSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29Cl2N3O3S/c1-15-12-18(16(2)27(15)22(3,4)5)21(28)14-25-8-10-26(11-9-25)31(29,30)17-6-7-19(23)20(24)13-17/h6-7,12-13H,8-11,14H2,1-5H3.
What are the key properties of 1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]ethanone?
1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 486.47 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 110659005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).