[1-(3-bromophenyl)cyclopropyl]-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]methanone

C19H27BrN4O3S — CID 55652942

IUPAC[1-(3-bromophenyl)cyclopropyl]-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]methanone
SMILESCN1CCN(S(=O)(=O)N2CCN(C(=O)C3(c4cccc(Br)c4)CC3)CC2)CC1
InChIInChI=1S/C19H27BrN4O3S/c1-21-7-11-23(12-8-21)28(26,27)24-13-9-22(10-14-24)18(25)19(5-6-19)16-3-2-4-17(20)15-16/h2-4,15H,5-14H2,1H3
InChIKeyQDICLBSGLVBNIX-UHFFFAOYSA-N
MW471.42 g/mol
LogP1.12
Rot. Bonds4

About [1-(3-bromophenyl)cyclopropyl]-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]methanone

[1-(3-bromophenyl)cyclopropyl]-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]methanone (PubChem CID 55652942) has the molecular formula C19H27BrN4O3S and a molecular weight of 471.42 g/mol. Its IUPAC name is [1-(3-bromophenyl)cyclopropyl]-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(3-bromophenyl)cyclopropyl]-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]methanone
PubChem CID55652942
Molecular FormulaC19H27BrN4O3S
Molecular Weight471.42 g/mol
Exact Mass470.10
IUPAC Name[1-(3-bromophenyl)cyclopropyl]-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]methanone
SMILESCN1CCN(S(=O)(=O)N2CCN(C(=O)C3(c4cccc(Br)c4)CC3)CC2)CC1
InChIInChI=1S/C19H27BrN4O3S/c1-21-7-11-23(12-8-21)28(26,27)24-13-9-22(10-14-24)18(25)19(5-6-19)16-3-2-4-17(20)15-16/h2-4,15H,5-14H2,1H3
InChIKeyQDICLBSGLVBNIX-UHFFFAOYSA-N
XLogP1.12
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.42
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [1-(3-bromophenyl)cyclopropyl]-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]methanone with MolForge

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Related Compounds

[1-(3-bromophenyl)cyclopropyl]-(4-methylpiperazin-1-yl)methanone
CID 134034309
1-[4-[1-(3-bromophenyl)cyclopentanecarbonyl]piperazin-1-yl]ethanone
CID 39975229
[1-(3-bromophenyl)cyclopropyl]-piperazin-1-ylmethanone;hydrochloride
CID 119401763
[1-(3-methoxyphenyl)cyclopropyl]-(4-methylpiperazin-1-yl)methanone
CID 53016820
[1-(3-fluorophenyl)cyclopentyl]-(4-methylpiperazin-1-yl)methanone
CID 112759609
(3R)-1-[1-(3-bromophenyl)cyclopropanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124695146
[1-[3-[(1-aminocyclopropyl)methyl]phenyl]cyclopropyl]-(4-methylpiperazin-1-yl)methanone
CID 115056085
1-[1-(3-bromophenyl)cyclopropanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119256916
(3S)-1-[1-(3-bromophenyl)cyclopropanecarbonyl]pyrrolidine-3-carboxylic acid
CID 124703158
[1-(3-bromophenyl)cyclopropyl]-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 110022790
1-[1-(3-bromophenyl)cyclopropanecarbonyl]-N-propylpiperidine-4-carboxamide
CID 134003440
[4-[1-(3-bromophenyl)cyclopropanecarbonyl]piperazin-1-yl]-(3-methoxy-4-methylphenyl)methanone
CID 55807895

Frequently Asked Questions

What is the IUPAC name of [1-(3-bromophenyl)cyclopropyl]-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of [1-(3-bromophenyl)cyclopropyl]-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]methanone (CID 55652942) is [1-(3-bromophenyl)cyclopropyl]-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for [1-(3-bromophenyl)cyclopropyl]-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for [1-(3-bromophenyl)cyclopropyl]-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]methanone is CN1CCN(S(=O)(=O)N2CCN(C(=O)C3(c4cccc(Br)c4)CC3)CC2)CC1.
What is the InChIKey of [1-(3-bromophenyl)cyclopropyl]-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is QDICLBSGLVBNIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BrN4O3S/c1-21-7-11-23(12-8-21)28(26,27)24-13-9-22(10-14-24)18(25)19(5-6-19)16-3-2-4-17(20)15-16/h2-4,15H,5-14H2,1H3.
What are the key properties of [1-(3-bromophenyl)cyclopropyl]-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]methanone?
[1-(3-bromophenyl)cyclopropyl]-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 471.42 g/mol, XLogP of 1.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-bromophenyl)cyclopropyl]-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 55652942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).