1-butyl-4-(2-methoxy-5-methylphenyl)sulfonylpiperazine

C16H26N2O3S — CID 113072830

IUPAC1-butyl-4-(2-methoxy-5-methylphenyl)sulfonylpiperazine
SMILESCCCCN1CCN(S(=O)(=O)c2cc(C)ccc2OC)CC1
InChIInChI=1S/C16H26N2O3S/c1-4-5-8-17-9-11-18(12-10-17)22(19,20)16-13-14(2)6-7-15(16)21-3/h6-7,13H,4-5,8-12H2,1-3H3
InChIKeyXUDKILQALCYDQZ-UHFFFAOYSA-N
MW326.46 g/mol
LogP2.11
Rot. Bonds6

About 1-butyl-4-(2-methoxy-5-methylphenyl)sulfonylpiperazine

1-butyl-4-(2-methoxy-5-methylphenyl)sulfonylpiperazine (PubChem CID 113072830) has the molecular formula C16H26N2O3S and a molecular weight of 326.46 g/mol. Its IUPAC name is 1-butyl-4-(2-methoxy-5-methylphenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-butyl-4-(2-methoxy-5-methylphenyl)sulfonylpiperazine
PubChem CID113072830
Molecular FormulaC16H26N2O3S
Molecular Weight326.46 g/mol
Exact Mass326.17
IUPAC Name1-butyl-4-(2-methoxy-5-methylphenyl)sulfonylpiperazine
SMILESCCCCN1CCN(S(=O)(=O)c2cc(C)ccc2OC)CC1
InChIInChI=1S/C16H26N2O3S/c1-4-5-8-17-9-11-18(12-10-17)22(19,20)16-13-14(2)6-7-15(16)21-3/h6-7,13H,4-5,8-12H2,1-3H3
InChIKeyXUDKILQALCYDQZ-UHFFFAOYSA-N
XLogP2.11
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,4-bis[(2-methoxy-5-methylphenyl)sulfonyl]piperazine
CID 1125110
1-butyl-4-(2,5-dimethylphenyl)sulfonylpiperazine
CID 52526261
1-(2-methoxy-5-methylphenyl)sulfonyl-4-methylpiperazine
CID 746471
1-(2-methoxy-5-methylphenyl)sulfonyl-4-[(2-methoxyphenyl)methyl]piperazine
CID 110399025
1-[(5-fluoro-2-methoxyphenyl)methyl]-4-(2-methoxy-5-methylphenyl)sulfonylpiperazine
CID 8818419
1-(2,5-dimethoxyphenyl)sulfonyl-4-[2-(4-methylphenoxy)ethyl]piperazine
CID 8804090
1-(4-ethylphenyl)-4-(2-methoxy-5-methylphenyl)sulfonylpiperazine
CID 34117918
4-[[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 8800456
1-(2-methoxy-5-methylphenyl)sulfonyl-4-phenylpiperazine
CID 775526
2-methoxy-5-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]benzenesulfonamide
CID 8824169
1-(2,5-dimethylphenyl)sulfonyl-4-[(2-methoxy-5-methylphenyl)methyl]piperazine
CID 9037096
N-cyclopropyl-2-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 9189833

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-(2-methoxy-5-methylphenyl)sulfonylpiperazine?
The IUPAC name of 1-butyl-4-(2-methoxy-5-methylphenyl)sulfonylpiperazine (CID 113072830) is 1-butyl-4-(2-methoxy-5-methylphenyl)sulfonylpiperazine.
What is the SMILES notation for 1-butyl-4-(2-methoxy-5-methylphenyl)sulfonylpiperazine?
The canonical SMILES for 1-butyl-4-(2-methoxy-5-methylphenyl)sulfonylpiperazine is CCCCN1CCN(S(=O)(=O)c2cc(C)ccc2OC)CC1.
What is the InChIKey of 1-butyl-4-(2-methoxy-5-methylphenyl)sulfonylpiperazine?
The InChIKey is XUDKILQALCYDQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3S/c1-4-5-8-17-9-11-18(12-10-17)22(19,20)16-13-14(2)6-7-15(16)21-3/h6-7,13H,4-5,8-12H2,1-3H3.
What are the key properties of 1-butyl-4-(2-methoxy-5-methylphenyl)sulfonylpiperazine?
1-butyl-4-(2-methoxy-5-methylphenyl)sulfonylpiperazine has a molecular weight of 326.46 g/mol, XLogP of 2.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-(2-methoxy-5-methylphenyl)sulfonylpiperazine is sourced from PubChem (CID 113072830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).