1-butylsulfonyl-4-[2-(3,4-dimethoxyphenyl)ethyl]piperazine

C18H30N2O4S — CID 113074549

IUPAC1-butylsulfonyl-4-[2-(3,4-dimethoxyphenyl)ethyl]piperazine
SMILESCCCCS(=O)(=O)N1CCN(CCc2ccc(OC)c(OC)c2)CC1
InChIInChI=1S/C18H30N2O4S/c1-4-5-14-25(21,22)20-12-10-19(11-13-20)9-8-16-6-7-17(23-2)18(15-16)24-3/h6-7,15H,4-5,8-14H2,1-3H3
InChIKeyPRAHWQCHQDRPGS-UHFFFAOYSA-N
MW370.52 g/mol
LogP1.99
Rot. Bonds9

About 1-butylsulfonyl-4-[2-(3,4-dimethoxyphenyl)ethyl]piperazine

1-butylsulfonyl-4-[2-(3,4-dimethoxyphenyl)ethyl]piperazine (PubChem CID 113074549) has the molecular formula C18H30N2O4S and a molecular weight of 370.52 g/mol. Its IUPAC name is 1-butylsulfonyl-4-[2-(3,4-dimethoxyphenyl)ethyl]piperazine.

Molecular Properties

Compound Name1-butylsulfonyl-4-[2-(3,4-dimethoxyphenyl)ethyl]piperazine
PubChem CID113074549
Molecular FormulaC18H30N2O4S
Molecular Weight370.52 g/mol
Exact Mass370.19
IUPAC Name1-butylsulfonyl-4-[2-(3,4-dimethoxyphenyl)ethyl]piperazine
SMILESCCCCS(=O)(=O)N1CCN(CCc2ccc(OC)c(OC)c2)CC1
InChIInChI=1S/C18H30N2O4S/c1-4-5-14-25(21,22)20-12-10-19(11-13-20)9-8-16-6-7-17(23-2)18(15-16)24-3/h6-7,15H,4-5,8-14H2,1-3H3
InChIKeyPRAHWQCHQDRPGS-UHFFFAOYSA-N
XLogP1.99
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3,4-dimethoxyphenyl)methyl]-4-propylsulfonylpiperazine
CID 770674
1-butylsulfonyl-N-[(3,4-dimethoxyphenyl)methyl]piperidine-4-carboxamide
CID 113005041
1-butyl-4-[(3,4-dimethoxyphenyl)methyl]piperazine
CID 174368866
1-butylsulfonyl-4-(3-chloro-4-methoxyphenyl)piperazine
CID 113077135
[1-[2-(3,4-dimethoxyphenyl)ethyl]azetidin-3-yl] methanesulfonate
CID 54171177
1-[(3,4-dimethoxyphenyl)methyl]-4-(4-propylphenyl)sulfonylpiperazine
CID 55374342
4-[3-(3,4-dimethoxyphenyl)propyl]piperazin-1-amine
CID 82365911
N-[(3,4-dimethoxyphenyl)methyl]butane-1-sulfonamide
CID 8891740
3-butyl-1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-4-amine
CID 68687798
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpiperidin-4-amine
CID 43315161
1-[(3,4-dimethoxyphenyl)methyl]-4-ethylsulfonylpiperazin-1-ium
CID 4741964
1-[3-(3,4-dimethoxyphenyl)propyl]-4-(3-phenylpropyl)piperazine;dihydrochloride
CID 18933219

Frequently Asked Questions

What is the IUPAC name of 1-butylsulfonyl-4-[2-(3,4-dimethoxyphenyl)ethyl]piperazine?
The IUPAC name of 1-butylsulfonyl-4-[2-(3,4-dimethoxyphenyl)ethyl]piperazine (CID 113074549) is 1-butylsulfonyl-4-[2-(3,4-dimethoxyphenyl)ethyl]piperazine.
What is the SMILES notation for 1-butylsulfonyl-4-[2-(3,4-dimethoxyphenyl)ethyl]piperazine?
The canonical SMILES for 1-butylsulfonyl-4-[2-(3,4-dimethoxyphenyl)ethyl]piperazine is CCCCS(=O)(=O)N1CCN(CCc2ccc(OC)c(OC)c2)CC1.
What is the InChIKey of 1-butylsulfonyl-4-[2-(3,4-dimethoxyphenyl)ethyl]piperazine?
The InChIKey is PRAHWQCHQDRPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O4S/c1-4-5-14-25(21,22)20-12-10-19(11-13-20)9-8-16-6-7-17(23-2)18(15-16)24-3/h6-7,15H,4-5,8-14H2,1-3H3.
What are the key properties of 1-butylsulfonyl-4-[2-(3,4-dimethoxyphenyl)ethyl]piperazine?
1-butylsulfonyl-4-[2-(3,4-dimethoxyphenyl)ethyl]piperazine has a molecular weight of 370.52 g/mol, XLogP of 1.99, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylsulfonyl-4-[2-(3,4-dimethoxyphenyl)ethyl]piperazine is sourced from PubChem (CID 113074549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).