1-butylsulfonyl-4-[(2-propan-2-yloxyphenyl)methyl]piperazine

C18H30N2O3S — CID 110360184

IUPAC1-butylsulfonyl-4-[(2-propan-2-yloxyphenyl)methyl]piperazine
SMILESCCCCS(=O)(=O)N1CCN(Cc2ccccc2OC(C)C)CC1
InChIInChI=1S/C18H30N2O3S/c1-4-5-14-24(21,22)20-12-10-19(11-13-20)15-17-8-6-7-9-18(17)23-16(2)3/h6-9,16H,4-5,10-15H2,1-3H3
InChIKeyYFYWAVOVWZONHU-UHFFFAOYSA-N
MW354.52 g/mol
LogP2.72
Rot. Bonds8

About 1-butylsulfonyl-4-[(2-propan-2-yloxyphenyl)methyl]piperazine

1-butylsulfonyl-4-[(2-propan-2-yloxyphenyl)methyl]piperazine (PubChem CID 110360184) has the molecular formula C18H30N2O3S and a molecular weight of 354.52 g/mol. Its IUPAC name is 1-butylsulfonyl-4-[(2-propan-2-yloxyphenyl)methyl]piperazine.

Molecular Properties

Compound Name1-butylsulfonyl-4-[(2-propan-2-yloxyphenyl)methyl]piperazine
PubChem CID110360184
Molecular FormulaC18H30N2O3S
Molecular Weight354.52 g/mol
Exact Mass354.20
IUPAC Name1-butylsulfonyl-4-[(2-propan-2-yloxyphenyl)methyl]piperazine
SMILESCCCCS(=O)(=O)N1CCN(Cc2ccccc2OC(C)C)CC1
InChIInChI=1S/C18H30N2O3S/c1-4-5-14-24(21,22)20-12-10-19(11-13-20)15-17-8-6-7-9-18(17)23-16(2)3/h6-9,16H,4-5,10-15H2,1-3H3
InChIKeyYFYWAVOVWZONHU-UHFFFAOYSA-N
XLogP2.72
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.52
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-methylphenyl)sulfonyl-4-[(2-propan-2-yloxyphenyl)methyl]piperazine
CID 45366345
1-(3-chloro-4-methoxyphenyl)sulfonyl-4-[(2-propan-2-yloxyphenyl)methyl]piperazine
CID 45366340
5-[4-[(2-propan-2-yloxyphenyl)methyl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one
CID 60538576
1-[1-[(2-propan-2-yloxyphenyl)methyl]piperidin-4-yl]ethanol
CID 111113750
1-(4-butylsulfonylpiperazin-1-yl)-2-(2-ethylphenoxy)ethanone
CID 108569920
1-ethylsulfonyl-4-[(2-methylphenyl)methyl]piperazine
CID 770603
(2R)-2-hydroxy-2-[1-[(2-propan-2-yloxyphenyl)methyl]piperidin-4-yl]acetamide
CID 129489722
1-butylsulfonyl-4-(pyridin-3-ylmethyl)piperazine
CID 110709141
1-[(2-methylphenyl)methyl]-4-propylsulfonylpiperazine;oxalic acid
CID 90483955
1-[(2-bromophenyl)methyl]-4-propylsulfonylpiperazine;oxalic acid
CID 2901091
1-(2-nitrophenyl)-4-[(2-propan-2-yloxyphenyl)methyl]piperazine
CID 60538847
(3R)-3-[4-[(2-propan-2-yloxyphenyl)methyl]piperazin-1-yl]thiolane 1,1-dioxide
CID 97085497

Frequently Asked Questions

What is the IUPAC name of 1-butylsulfonyl-4-[(2-propan-2-yloxyphenyl)methyl]piperazine?
The IUPAC name of 1-butylsulfonyl-4-[(2-propan-2-yloxyphenyl)methyl]piperazine (CID 110360184) is 1-butylsulfonyl-4-[(2-propan-2-yloxyphenyl)methyl]piperazine.
What is the SMILES notation for 1-butylsulfonyl-4-[(2-propan-2-yloxyphenyl)methyl]piperazine?
The canonical SMILES for 1-butylsulfonyl-4-[(2-propan-2-yloxyphenyl)methyl]piperazine is CCCCS(=O)(=O)N1CCN(Cc2ccccc2OC(C)C)CC1.
What is the InChIKey of 1-butylsulfonyl-4-[(2-propan-2-yloxyphenyl)methyl]piperazine?
The InChIKey is YFYWAVOVWZONHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O3S/c1-4-5-14-24(21,22)20-12-10-19(11-13-20)15-17-8-6-7-9-18(17)23-16(2)3/h6-9,16H,4-5,10-15H2,1-3H3.
What are the key properties of 1-butylsulfonyl-4-[(2-propan-2-yloxyphenyl)methyl]piperazine?
1-butylsulfonyl-4-[(2-propan-2-yloxyphenyl)methyl]piperazine has a molecular weight of 354.52 g/mol, XLogP of 2.72, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylsulfonyl-4-[(2-propan-2-yloxyphenyl)methyl]piperazine is sourced from PubChem (CID 110360184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).