1-(4-bromophenyl)sulfonyl-4-propan-2-ylpiperazine

C13H19BrN2O2S — CID 6733463

IUPAC1-(4-bromophenyl)sulfonyl-4-propan-2-ylpiperazine
SMILESCC(C)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C13H19BrN2O2S/c1-11(2)15-7-9-16(10-8-15)19(17,18)13-5-3-12(14)4-6-13/h3-6,11H,7-10H2,1-2H3
InChIKeyVKBCOIQRTNBRBP-UHFFFAOYSA-N
MW347.28 g/mol
LogP2.16
Rot. Bonds3

About 1-(4-bromophenyl)sulfonyl-4-propan-2-ylpiperazine

1-(4-bromophenyl)sulfonyl-4-propan-2-ylpiperazine (PubChem CID 6733463) has the molecular formula C13H19BrN2O2S and a molecular weight of 347.28 g/mol. Its IUPAC name is 1-(4-bromophenyl)sulfonyl-4-propan-2-ylpiperazine.

Molecular Properties

Compound Name1-(4-bromophenyl)sulfonyl-4-propan-2-ylpiperazine
PubChem CID6733463
Molecular FormulaC13H19BrN2O2S
Molecular Weight347.28 g/mol
Exact Mass346.04
IUPAC Name1-(4-bromophenyl)sulfonyl-4-propan-2-ylpiperazine
SMILESCC(C)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C13H19BrN2O2S/c1-11(2)15-7-9-16(10-8-15)19(17,18)13-5-3-12(14)4-6-13/h3-6,11H,7-10H2,1-2H3
InChIKeyVKBCOIQRTNBRBP-UHFFFAOYSA-N
XLogP2.16
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.28
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)sulfonyl-4-propan-2-ylpiperazine?
The IUPAC name of 1-(4-bromophenyl)sulfonyl-4-propan-2-ylpiperazine (CID 6733463) is 1-(4-bromophenyl)sulfonyl-4-propan-2-ylpiperazine.
What is the SMILES notation for 1-(4-bromophenyl)sulfonyl-4-propan-2-ylpiperazine?
The canonical SMILES for 1-(4-bromophenyl)sulfonyl-4-propan-2-ylpiperazine is CC(C)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1.
What is the InChIKey of 1-(4-bromophenyl)sulfonyl-4-propan-2-ylpiperazine?
The InChIKey is VKBCOIQRTNBRBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2S/c1-11(2)15-7-9-16(10-8-15)19(17,18)13-5-3-12(14)4-6-13/h3-6,11H,7-10H2,1-2H3.
What are the key properties of 1-(4-bromophenyl)sulfonyl-4-propan-2-ylpiperazine?
1-(4-bromophenyl)sulfonyl-4-propan-2-ylpiperazine has a molecular weight of 347.28 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)sulfonyl-4-propan-2-ylpiperazine is sourced from PubChem (CID 6733463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).