1-(5-bromothiophen-2-yl)sulfonyl-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine

C18H23BrN2O4S3 — CID 19684961

IUPAC1-(5-bromothiophen-2-yl)sulfonyl-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine
SMILESCc1cc(C)c(C)c(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)c1C
InChIInChI=1S/C18H23BrN2O4S3/c1-12-11-13(2)15(4)18(14(12)3)28(24,25)21-9-7-20(8-10-21)27(22,23)17-6-5-16(19)26-17/h5-6,11H,7-10H2,1-4H3
InChIKeyIYGJKGFGIKHPMS-UHFFFAOYSA-N
MW507.50 g/mol
LogP3.44
Rot. Bonds4

About 1-(5-bromothiophen-2-yl)sulfonyl-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine

1-(5-bromothiophen-2-yl)sulfonyl-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine (PubChem CID 19684961) has the molecular formula C18H23BrN2O4S3 and a molecular weight of 507.50 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)sulfonyl-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)sulfonyl-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine
PubChem CID19684961
Molecular FormulaC18H23BrN2O4S3
Molecular Weight507.50 g/mol
Exact Mass506.00
IUPAC Name1-(5-bromothiophen-2-yl)sulfonyl-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine
SMILESCc1cc(C)c(C)c(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)c1C
InChIInChI=1S/C18H23BrN2O4S3/c1-12-11-13(2)15(4)18(14(12)3)28(24,25)21-9-7-20(8-10-21)27(22,23)17-6-5-16(19)26-17/h5-6,11H,7-10H2,1-4H3
InChIKeyIYGJKGFGIKHPMS-UHFFFAOYSA-N
XLogP3.44
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.50
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-bromothiophen-2-yl)sulfonyl-4-ethylsulfonylpiperazine
CID 6470800
1-(5-bromothiophen-2-yl)sulfonylazepane
CID 893724
1-(5-bromothiophen-2-yl)sulfonyl-4-butylsulfonylpiperazine
CID 17264581
1-(5-chlorothiophen-2-yl)sulfonyl-4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine
CID 19684944
1-(5-bromothiophen-2-yl)sulfonyl-4-[(4-methylphenyl)methyl]piperazine
CID 9442908
1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-3-methylbut-2-en-1-one
CID 9298516
1-(5-bromothiophen-2-yl)sulfonyl-4-(3-methyl-4-nitrophenyl)piperazine
CID 52673640
1-(3,4-dimethylphenyl)sulfonyl-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine
CID 19684793
1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-methylsulfanylethanone
CID 9298446
1-[5-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine-1-carbonyl]thiophen-2-yl]ethanone
CID 46651338
4-(bromomethyl)-1-(5-bromothiophen-2-yl)sulfonylpiperidine
CID 80669253
4-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-6-methoxy-2-methylpyrimidine
CID 122332434

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-2-yl)sulfonyl-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine?
The IUPAC name of 1-(5-bromothiophen-2-yl)sulfonyl-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine (CID 19684961) is 1-(5-bromothiophen-2-yl)sulfonyl-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)sulfonyl-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine?
The canonical SMILES for 1-(5-bromothiophen-2-yl)sulfonyl-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine is Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)c1C.
What is the InChIKey of 1-(5-bromothiophen-2-yl)sulfonyl-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine?
The InChIKey is IYGJKGFGIKHPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN2O4S3/c1-12-11-13(2)15(4)18(14(12)3)28(24,25)21-9-7-20(8-10-21)27(22,23)17-6-5-16(19)26-17/h5-6,11H,7-10H2,1-4H3.
What are the key properties of 1-(5-bromothiophen-2-yl)sulfonyl-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine?
1-(5-bromothiophen-2-yl)sulfonyl-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine has a molecular weight of 507.50 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophen-2-yl)sulfonyl-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine is sourced from PubChem (CID 19684961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).