1-tert-butyl-4-(4-methoxy-3-methylphenyl)sulfonylpiperazine

C16H26N2O3S — CID 113074863

IUPAC1-tert-butyl-4-(4-methoxy-3-methylphenyl)sulfonylpiperazine
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(C)(C)C)CC2)cc1C
InChIInChI=1S/C16H26N2O3S/c1-13-12-14(6-7-15(13)21-5)22(19,20)18-10-8-17(9-11-18)16(2,3)4/h6-7,12H,8-11H2,1-5H3
InChIKeySIKXVPLTCXCABP-UHFFFAOYSA-N
MW326.46 g/mol
LogP2.11
Rot. Bonds3

About 1-tert-butyl-4-(4-methoxy-3-methylphenyl)sulfonylpiperazine

1-tert-butyl-4-(4-methoxy-3-methylphenyl)sulfonylpiperazine (PubChem CID 113074863) has the molecular formula C16H26N2O3S and a molecular weight of 326.46 g/mol. Its IUPAC name is 1-tert-butyl-4-(4-methoxy-3-methylphenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-tert-butyl-4-(4-methoxy-3-methylphenyl)sulfonylpiperazine
PubChem CID113074863
Molecular FormulaC16H26N2O3S
Molecular Weight326.46 g/mol
Exact Mass326.17
IUPAC Name1-tert-butyl-4-(4-methoxy-3-methylphenyl)sulfonylpiperazine
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(C)(C)C)CC2)cc1C
InChIInChI=1S/C16H26N2O3S/c1-13-12-14(6-7-15(13)21-5)22(19,20)18-10-8-17(9-11-18)16(2,3)4/h6-7,12H,8-11H2,1-5H3
InChIKeySIKXVPLTCXCABP-UHFFFAOYSA-N
XLogP2.11
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
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-tert-butyl-4-(3,4-dimethylphenyl)sulfonylpiperazine
CID 113074853
4-(4-methoxy-3-methylphenyl)sulfonylmorpholine
CID 847008
1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-4-amine
CID 28804121
1-ethyl-4-(4-methoxy-3-methylphenyl)sulfonylpiperazin-1-ium
CID 6957248
4-(4-methoxy-3-methylphenyl)sulfonyl-1-methylpiperazin-2-one
CID 110708141
3-(4-methoxy-3-methylphenyl)sulfonyl-1,3-oxazolidine
CID 110740054
1,4-bis[(4-methoxy-3-methylphenyl)sulfonyl]-2-methylpiperazine
CID 4598462
1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-4-carboxylic acid
CID 972845
1-[(4-chlorophenyl)methyl]-4-(4-methoxy-3-methylphenyl)sulfonylpiperazine
CID 37498144
4-[4-(4-methoxy-3-methylphenyl)sulfonylpiperazin-1-yl]-N,N-dimethylaniline
CID 113078794
1-(4-methoxy-3-methylphenyl)sulfonyl-4-[(2-methylphenyl)methyl]piperazine
CID 37498592
1-(3-chloro-2-methylphenyl)-4-(4-methoxy-3-methylphenyl)sulfonylpiperazine
CID 2211092

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-(4-methoxy-3-methylphenyl)sulfonylpiperazine?
The IUPAC name of 1-tert-butyl-4-(4-methoxy-3-methylphenyl)sulfonylpiperazine (CID 113074863) is 1-tert-butyl-4-(4-methoxy-3-methylphenyl)sulfonylpiperazine.
What is the SMILES notation for 1-tert-butyl-4-(4-methoxy-3-methylphenyl)sulfonylpiperazine?
The canonical SMILES for 1-tert-butyl-4-(4-methoxy-3-methylphenyl)sulfonylpiperazine is COc1ccc(S(=O)(=O)N2CCN(C(C)(C)C)CC2)cc1C.
What is the InChIKey of 1-tert-butyl-4-(4-methoxy-3-methylphenyl)sulfonylpiperazine?
The InChIKey is SIKXVPLTCXCABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3S/c1-13-12-14(6-7-15(13)21-5)22(19,20)18-10-8-17(9-11-18)16(2,3)4/h6-7,12H,8-11H2,1-5H3.
What are the key properties of 1-tert-butyl-4-(4-methoxy-3-methylphenyl)sulfonylpiperazine?
1-tert-butyl-4-(4-methoxy-3-methylphenyl)sulfonylpiperazine has a molecular weight of 326.46 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-(4-methoxy-3-methylphenyl)sulfonylpiperazine is sourced from PubChem (CID 113074863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).