3-(4-bromophenyl)sulfonyl-1-(4-cyclopentylpiperazin-4-ium-1-yl)propan-1-one

C18H26BrN2O3S+ — CID 4089359

IUPAC3-(4-bromophenyl)sulfonyl-1-(4-cyclopentylpiperazin-4-ium-1-yl)propan-1-one
SMILESO=C(CCS(=O)(=O)c1ccc(Br)cc1)N1CC[NH+](C2CCCC2)CC1
InChIInChI=1S/C18H25BrN2O3S/c19-15-5-7-17(8-6-15)25(23,24)14-9-18(22)21-12-10-20(11-13-21)16-3-1-2-4-16/h5-8,16H,1-4,9-14H2/p+1
InChIKeyNJEIHWZSSNSDBN-UHFFFAOYSA-O
MW430.39 g/mol
LogP1.28
Rot. Bonds5

About 3-(4-bromophenyl)sulfonyl-1-(4-cyclopentylpiperazin-4-ium-1-yl)propan-1-one

3-(4-bromophenyl)sulfonyl-1-(4-cyclopentylpiperazin-4-ium-1-yl)propan-1-one (PubChem CID 4089359) has the molecular formula C18H26BrN2O3S+ and a molecular weight of 430.39 g/mol. Its IUPAC name is 3-(4-bromophenyl)sulfonyl-1-(4-cyclopentylpiperazin-4-ium-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(4-bromophenyl)sulfonyl-1-(4-cyclopentylpiperazin-4-ium-1-yl)propan-1-one
PubChem CID4089359
Molecular FormulaC18H26BrN2O3S+
Molecular Weight430.39 g/mol
Exact Mass429.08
IUPAC Name3-(4-bromophenyl)sulfonyl-1-(4-cyclopentylpiperazin-4-ium-1-yl)propan-1-one
SMILESO=C(CCS(=O)(=O)c1ccc(Br)cc1)N1CC[NH+](C2CCCC2)CC1
InChIInChI=1S/C18H25BrN2O3S/c19-15-5-7-17(8-6-15)25(23,24)14-9-18(22)21-12-10-20(11-13-21)16-3-1-2-4-16/h5-8,16H,1-4,9-14H2/p+1
InChIKeyNJEIHWZSSNSDBN-UHFFFAOYSA-O
XLogP1.28
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.39
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)sulfonyl-1-(4-cyclopentylpiperazin-4-ium-1-yl)propan-1-one?
The IUPAC name of 3-(4-bromophenyl)sulfonyl-1-(4-cyclopentylpiperazin-4-ium-1-yl)propan-1-one (CID 4089359) is 3-(4-bromophenyl)sulfonyl-1-(4-cyclopentylpiperazin-4-ium-1-yl)propan-1-one.
What is the SMILES notation for 3-(4-bromophenyl)sulfonyl-1-(4-cyclopentylpiperazin-4-ium-1-yl)propan-1-one?
The canonical SMILES for 3-(4-bromophenyl)sulfonyl-1-(4-cyclopentylpiperazin-4-ium-1-yl)propan-1-one is O=C(CCS(=O)(=O)c1ccc(Br)cc1)N1CC[NH+](C2CCCC2)CC1.
What is the InChIKey of 3-(4-bromophenyl)sulfonyl-1-(4-cyclopentylpiperazin-4-ium-1-yl)propan-1-one?
The InChIKey is NJEIHWZSSNSDBN-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H25BrN2O3S/c19-15-5-7-17(8-6-15)25(23,24)14-9-18(22)21-12-10-20(11-13-21)16-3-1-2-4-16/h5-8,16H,1-4,9-14H2/p+1.
What are the key properties of 3-(4-bromophenyl)sulfonyl-1-(4-cyclopentylpiperazin-4-ium-1-yl)propan-1-one?
3-(4-bromophenyl)sulfonyl-1-(4-cyclopentylpiperazin-4-ium-1-yl)propan-1-one has a molecular weight of 430.39 g/mol, XLogP of 1.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)sulfonyl-1-(4-cyclopentylpiperazin-4-ium-1-yl)propan-1-one is sourced from PubChem (CID 4089359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).