(3S)-1-(5-bromothiophen-2-yl)sulfonyl-3-(oxan-4-ylmethyl)piperazine

C14H21BrN2O3S2 — CID 66582612

IUPAC(3S)-1-(5-bromothiophen-2-yl)sulfonyl-3-(oxan-4-ylmethyl)piperazine
SMILESO=S(=O)(c1ccc(Br)s1)N1CCN[C@@H](CC2CCOCC2)C1
InChIInChI=1S/C14H21BrN2O3S2/c15-13-1-2-14(21-13)22(18,19)17-6-5-16-12(10-17)9-11-3-7-20-8-4-11/h1-2,11-12,16H,3-10H2/t12-/m0/s1
InChIKeyUYUMRELVKUEEIL-LBPRGKRZSA-N
MW409.37 g/mol
LogP2.29
Rot. Bonds4

About (3S)-1-(5-bromothiophen-2-yl)sulfonyl-3-(oxan-4-ylmethyl)piperazine

(3S)-1-(5-bromothiophen-2-yl)sulfonyl-3-(oxan-4-ylmethyl)piperazine (PubChem CID 66582612) has the molecular formula C14H21BrN2O3S2 and a molecular weight of 409.37 g/mol. Its IUPAC name is (3S)-1-(5-bromothiophen-2-yl)sulfonyl-3-(oxan-4-ylmethyl)piperazine.

Molecular Properties

Compound Name(3S)-1-(5-bromothiophen-2-yl)sulfonyl-3-(oxan-4-ylmethyl)piperazine
PubChem CID66582612
Molecular FormulaC14H21BrN2O3S2
Molecular Weight409.37 g/mol
Exact Mass408.02
IUPAC Name(3S)-1-(5-bromothiophen-2-yl)sulfonyl-3-(oxan-4-ylmethyl)piperazine
SMILESO=S(=O)(c1ccc(Br)s1)N1CCN[C@@H](CC2CCOCC2)C1
InChIInChI=1S/C14H21BrN2O3S2/c15-13-1-2-14(21-13)22(18,19)17-6-5-16-12(10-17)9-11-3-7-20-8-4-11/h1-2,11-12,16H,3-10H2/t12-/m0/s1
InChIKeyUYUMRELVKUEEIL-LBPRGKRZSA-N
XLogP2.29
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.37
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(5-bromothiophen-2-yl)sulfonyl-3-(oxan-4-ylmethyl)piperazine?
The IUPAC name of (3S)-1-(5-bromothiophen-2-yl)sulfonyl-3-(oxan-4-ylmethyl)piperazine (CID 66582612) is (3S)-1-(5-bromothiophen-2-yl)sulfonyl-3-(oxan-4-ylmethyl)piperazine.
What is the SMILES notation for (3S)-1-(5-bromothiophen-2-yl)sulfonyl-3-(oxan-4-ylmethyl)piperazine?
The canonical SMILES for (3S)-1-(5-bromothiophen-2-yl)sulfonyl-3-(oxan-4-ylmethyl)piperazine is O=S(=O)(c1ccc(Br)s1)N1CCN[C@@H](CC2CCOCC2)C1.
What is the InChIKey of (3S)-1-(5-bromothiophen-2-yl)sulfonyl-3-(oxan-4-ylmethyl)piperazine?
The InChIKey is UYUMRELVKUEEIL-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H21BrN2O3S2/c15-13-1-2-14(21-13)22(18,19)17-6-5-16-12(10-17)9-11-3-7-20-8-4-11/h1-2,11-12,16H,3-10H2/t12-/m0/s1.
What are the key properties of (3S)-1-(5-bromothiophen-2-yl)sulfonyl-3-(oxan-4-ylmethyl)piperazine?
(3S)-1-(5-bromothiophen-2-yl)sulfonyl-3-(oxan-4-ylmethyl)piperazine has a molecular weight of 409.37 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(5-bromothiophen-2-yl)sulfonyl-3-(oxan-4-ylmethyl)piperazine is sourced from PubChem (CID 66582612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).