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

C19H31N5O3S — CID 112823559

IUPAC(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]methanone
SMILESCc1cc(C(=O)N2CCN(S(=O)(=O)N3CCN(C)CC3)CC2)c(C)n1C1CC1
InChIInChI=1S/C19H31N5O3S/c1-15-14-18(16(2)24(15)17-4-5-17)19(25)21-8-12-23(13-9-21)28(26,27)22-10-6-20(3)7-11-22/h14,17H,4-13H2,1-3H3
InChIKeyCMCRIBLGNOISET-UHFFFAOYSA-N
MW409.56 g/mol
LogP0.69
Rot. Bonds4

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

(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]methanone (PubChem CID 112823559) has the molecular formula C19H31N5O3S and a molecular weight of 409.56 g/mol. Its IUPAC name is (1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]methanone
PubChem CID112823559
Molecular FormulaC19H31N5O3S
Molecular Weight409.56 g/mol
Exact Mass409.21
IUPAC Name(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]methanone
SMILESCc1cc(C(=O)N2CCN(S(=O)(=O)N3CCN(C)CC3)CC2)c(C)n1C1CC1
InChIInChI=1S/C19H31N5O3S/c1-15-14-18(16(2)24(15)17-4-5-17)19(25)21-8-12-23(13-9-21)28(26,27)22-10-6-20(3)7-11-22/h14,17H,4-13H2,1-3H3
InChIKeyCMCRIBLGNOISET-UHFFFAOYSA-N
XLogP0.69
TPSA69.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110809950
(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 110880478
4-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)piperazine-1-carbaldehyde
CID 110698857
(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone
CID 17454186
[4-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)piperazin-1-yl]-(2,5-dimethyl-1H-pyrrol-3-yl)methanone
CID 110815769
cyclopropyl-[4-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110806548
1-[4-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 110807392
ethyl 4-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)-1,4-diazepane-1-carboxylate
CID 110809062
[4-(1-cyclohexyl-2,5-dimethylpyrrole-3-carbonyl)piperazin-1-yl]-cyclopentylmethanone
CID 55564192
(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119561064
(4-amino-3,3-dimethylpiperidin-1-yl)-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methanone
CID 120819381
(4-benzylpiperazin-1-yl)-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methanone
CID 36677795

Frequently Asked Questions

What is the IUPAC name of (1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of (1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]methanone (CID 112823559) is (1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for (1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for (1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]methanone is Cc1cc(C(=O)N2CCN(S(=O)(=O)N3CCN(C)CC3)CC2)c(C)n1C1CC1.
What is the InChIKey of (1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is CMCRIBLGNOISET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O3S/c1-15-14-18(16(2)24(15)17-4-5-17)19(25)21-8-12-23(13-9-21)28(26,27)22-10-6-20(3)7-11-22/h14,17H,4-13H2,1-3H3.
What are the key properties of (1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]methanone?
(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 409.56 g/mol, XLogP of 0.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 112823559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).