(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-(4-methylsulfonylpiperazin-1-yl)methanone

C15H25N3O3S — CID 110804556

IUPAC(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCc1cc(C(=O)N2CCN(S(C)(=O)=O)CC2)c(C)n1C(C)C
InChIInChI=1S/C15H25N3O3S/c1-11(2)18-12(3)10-14(13(18)4)15(19)16-6-8-17(9-7-16)22(5,20)21/h10-11H,6-9H2,1-5H3
InChIKeyHHSAECADRHJKOD-UHFFFAOYSA-N
MW327.45 g/mol
LogP1.40
Rot. Bonds3

About (2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-(4-methylsulfonylpiperazin-1-yl)methanone

(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-(4-methylsulfonylpiperazin-1-yl)methanone (PubChem CID 110804556) has the molecular formula C15H25N3O3S and a molecular weight of 327.45 g/mol. Its IUPAC name is (2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-(4-methylsulfonylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-(4-methylsulfonylpiperazin-1-yl)methanone
PubChem CID110804556
Molecular FormulaC15H25N3O3S
Molecular Weight327.45 g/mol
Exact Mass327.16
IUPAC Name(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCc1cc(C(=O)N2CCN(S(C)(=O)=O)CC2)c(C)n1C(C)C
InChIInChI=1S/C15H25N3O3S/c1-11(2)18-12(3)10-14(13(18)4)15(19)16-6-8-17(9-7-16)22(5,20)21/h10-11H,6-9H2,1-5H3
InChIKeyHHSAECADRHJKOD-UHFFFAOYSA-N
XLogP1.40
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-benzylsulfonylpiperazin-1-yl)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methanone
CID 9298842
(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110809950
(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-(3-methylpiperidin-1-yl)methanone
CID 110698941
(3R)-1-(2,5-dimethyl-1-propan-2-ylpyrrole-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 124682210
(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 9105727
(2,5-dimethylphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 47122985
[4-(2,5-dimethyl-1-propan-2-ylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone
CID 110808507
(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119577534
(3R)-1-(2,5-dimethyl-1-propan-2-ylpyrrole-3-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 124682211
[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 51252292
(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-[3-(methylamino)piperidin-1-yl]methanone
CID 119489255
[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
CID 78864960

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-(4-methylsulfonylpiperazin-1-yl)methanone?
The IUPAC name of (2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-(4-methylsulfonylpiperazin-1-yl)methanone (CID 110804556) is (2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-(4-methylsulfonylpiperazin-1-yl)methanone.
What is the SMILES notation for (2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-(4-methylsulfonylpiperazin-1-yl)methanone?
The canonical SMILES for (2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-(4-methylsulfonylpiperazin-1-yl)methanone is Cc1cc(C(=O)N2CCN(S(C)(=O)=O)CC2)c(C)n1C(C)C.
What is the InChIKey of (2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-(4-methylsulfonylpiperazin-1-yl)methanone?
The InChIKey is HHSAECADRHJKOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O3S/c1-11(2)18-12(3)10-14(13(18)4)15(19)16-6-8-17(9-7-16)22(5,20)21/h10-11H,6-9H2,1-5H3.
What are the key properties of (2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-(4-methylsulfonylpiperazin-1-yl)methanone?
(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-(4-methylsulfonylpiperazin-1-yl)methanone has a molecular weight of 327.45 g/mol, XLogP of 1.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-(4-methylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 110804556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).