[4-(4-bromophenyl)sulfonylphenyl]-(4-methylpiperazin-1-yl)methanone

C18H19BrN2O3S — CID 660055

IUPAC[4-(4-bromophenyl)sulfonylphenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccc(S(=O)(=O)c3ccc(Br)cc3)cc2)CC1
InChIInChI=1S/C18H19BrN2O3S/c1-20-10-12-21(13-11-20)18(22)14-2-6-16(7-3-14)25(23,24)17-8-4-15(19)5-9-17/h2-9H,10-13H2,1H3
InChIKeyQHJLQUYVLBPHDR-UHFFFAOYSA-N
MW423.33 g/mol
LogP2.67
Rot. Bonds3

About [4-(4-bromophenyl)sulfonylphenyl]-(4-methylpiperazin-1-yl)methanone

[4-(4-bromophenyl)sulfonylphenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 660055) has the molecular formula C18H19BrN2O3S and a molecular weight of 423.33 g/mol. Its IUPAC name is [4-(4-bromophenyl)sulfonylphenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-(4-bromophenyl)sulfonylphenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID660055
Molecular FormulaC18H19BrN2O3S
Molecular Weight423.33 g/mol
Exact Mass422.03
IUPAC Name[4-(4-bromophenyl)sulfonylphenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccc(S(=O)(=O)c3ccc(Br)cc3)cc2)CC1
InChIInChI=1S/C18H19BrN2O3S/c1-20-10-12-21(13-11-20)18(22)14-2-6-16(7-3-14)25(23,24)17-8-4-15(19)5-9-17/h2-9H,10-13H2,1H3
InChIKeyQHJLQUYVLBPHDR-UHFFFAOYSA-N
XLogP2.67
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.33
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(4-bromophenyl)sulfonylphenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-(4-bromophenyl)sulfonylphenyl]-(4-methylpiperazin-1-yl)methanone (CID 660055) is [4-(4-bromophenyl)sulfonylphenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-(4-bromophenyl)sulfonylphenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-(4-bromophenyl)sulfonylphenyl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2ccc(S(=O)(=O)c3ccc(Br)cc3)cc2)CC1.
What is the InChIKey of [4-(4-bromophenyl)sulfonylphenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is QHJLQUYVLBPHDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O3S/c1-20-10-12-21(13-11-20)18(22)14-2-6-16(7-3-14)25(23,24)17-8-4-15(19)5-9-17/h2-9H,10-13H2,1H3.
What are the key properties of [4-(4-bromophenyl)sulfonylphenyl]-(4-methylpiperazin-1-yl)methanone?
[4-(4-bromophenyl)sulfonylphenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 423.33 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-bromophenyl)sulfonylphenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 660055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).