3-methylbutyl-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]azanium

C18H30N3O3S+ — CID 7407226

IUPAC3-methylbutyl-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]azanium
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)C[NH2+]CCC(C)C)CC2)cc1
InChIInChI=1S/C18H29N3O3S/c1-15(2)8-9-19-14-18(22)20-10-12-21(13-11-20)25(23,24)17-6-4-16(3)5-7-17/h4-7,15,19H,8-14H2,1-3H3/p+1
InChIKeyOMHDSEYSTQBLBL-UHFFFAOYSA-O
MW368.52 g/mol
LogP0.44
Rot. Bonds7

About 3-methylbutyl-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]azanium

3-methylbutyl-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]azanium (PubChem CID 7407226) has the molecular formula C18H30N3O3S+ and a molecular weight of 368.52 g/mol. Its IUPAC name is 3-methylbutyl-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]azanium.

Molecular Properties

Compound Name3-methylbutyl-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]azanium
PubChem CID7407226
Molecular FormulaC18H30N3O3S+
Molecular Weight368.52 g/mol
Exact Mass368.20
IUPAC Name3-methylbutyl-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]azanium
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)C[NH2+]CCC(C)C)CC2)cc1
InChIInChI=1S/C18H29N3O3S/c1-15(2)8-9-19-14-18(22)20-10-12-21(13-11-20)25(23,24)17-6-4-16(3)5-7-17/h4-7,15,19H,8-14H2,1-3H3/p+1
InChIKeyOMHDSEYSTQBLBL-UHFFFAOYSA-O
XLogP0.44
TPSA74.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.52
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 16769203
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-methylsulfanylethanone
CID 9495863
4-(4-methylphenyl)sulfonyl-N-(2-methylpropyl)piperazine-1-carboxamide
CID 9266280
3,3-dimethyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 2106955
2-amino-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone;hydrochloride
CID 119265301
1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-4-methylpentan-1-one
CID 9496484
2-methoxy-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 9495897
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 17191316
1-(2,5-dimethylphenyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butane-1,4-dione
CID 27509054
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)butan-1-one
CID 6489218
N-(2,2-dimethylpropyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carboxamide
CID 110811075
1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 9326847

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]azanium?
The IUPAC name of 3-methylbutyl-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]azanium (CID 7407226) is 3-methylbutyl-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]azanium.
What is the SMILES notation for 3-methylbutyl-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]azanium?
The canonical SMILES for 3-methylbutyl-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]azanium is Cc1ccc(S(=O)(=O)N2CCN(C(=O)C[NH2+]CCC(C)C)CC2)cc1.
What is the InChIKey of 3-methylbutyl-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]azanium?
The InChIKey is OMHDSEYSTQBLBL-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H29N3O3S/c1-15(2)8-9-19-14-18(22)20-10-12-21(13-11-20)25(23,24)17-6-4-16(3)5-7-17/h4-7,15,19H,8-14H2,1-3H3/p+1.
What are the key properties of 3-methylbutyl-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]azanium?
3-methylbutyl-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]azanium has a molecular weight of 368.52 g/mol, XLogP of 0.44, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]azanium is sourced from PubChem (CID 7407226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).