1-(3-bromothiophen-2-yl)sulfonyl-4-(2-chloroethyl)piperazine

C10H14BrClN2O2S2 — CID 63397514

IUPAC1-(3-bromothiophen-2-yl)sulfonyl-4-(2-chloroethyl)piperazine
SMILESO=S(=O)(c1sccc1Br)N1CCN(CCCl)CC1
InChIInChI=1S/C10H14BrClN2O2S2/c11-9-1-8-17-10(9)18(15,16)14-6-4-13(3-2-12)5-7-14/h1,8H,2-7H2
InChIKeyOPSQYUTYDHWEDX-UHFFFAOYSA-N
MW373.73 g/mol
LogP2.06
Rot. Bonds4

About 1-(3-bromothiophen-2-yl)sulfonyl-4-(2-chloroethyl)piperazine

1-(3-bromothiophen-2-yl)sulfonyl-4-(2-chloroethyl)piperazine (PubChem CID 63397514) has the molecular formula C10H14BrClN2O2S2 and a molecular weight of 373.73 g/mol. Its IUPAC name is 1-(3-bromothiophen-2-yl)sulfonyl-4-(2-chloroethyl)piperazine.

Molecular Properties

Compound Name1-(3-bromothiophen-2-yl)sulfonyl-4-(2-chloroethyl)piperazine
PubChem CID63397514
Molecular FormulaC10H14BrClN2O2S2
Molecular Weight373.73 g/mol
Exact Mass371.94
IUPAC Name1-(3-bromothiophen-2-yl)sulfonyl-4-(2-chloroethyl)piperazine
SMILESO=S(=O)(c1sccc1Br)N1CCN(CCCl)CC1
InChIInChI=1S/C10H14BrClN2O2S2/c11-9-1-8-17-10(9)18(15,16)14-6-4-13(3-2-12)5-7-14/h1,8H,2-7H2
InChIKeyOPSQYUTYDHWEDX-UHFFFAOYSA-N
XLogP2.06
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.73
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromothiophen-2-yl)sulfonyl-4-(2-chloroethyl)piperazine?
The IUPAC name of 1-(3-bromothiophen-2-yl)sulfonyl-4-(2-chloroethyl)piperazine (CID 63397514) is 1-(3-bromothiophen-2-yl)sulfonyl-4-(2-chloroethyl)piperazine.
What is the SMILES notation for 1-(3-bromothiophen-2-yl)sulfonyl-4-(2-chloroethyl)piperazine?
The canonical SMILES for 1-(3-bromothiophen-2-yl)sulfonyl-4-(2-chloroethyl)piperazine is O=S(=O)(c1sccc1Br)N1CCN(CCCl)CC1.
What is the InChIKey of 1-(3-bromothiophen-2-yl)sulfonyl-4-(2-chloroethyl)piperazine?
The InChIKey is OPSQYUTYDHWEDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrClN2O2S2/c11-9-1-8-17-10(9)18(15,16)14-6-4-13(3-2-12)5-7-14/h1,8H,2-7H2.
What are the key properties of 1-(3-bromothiophen-2-yl)sulfonyl-4-(2-chloroethyl)piperazine?
1-(3-bromothiophen-2-yl)sulfonyl-4-(2-chloroethyl)piperazine has a molecular weight of 373.73 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromothiophen-2-yl)sulfonyl-4-(2-chloroethyl)piperazine is sourced from PubChem (CID 63397514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).