(3-bromo-5-methylphenyl)methyl 4-[2-(2H-benzotriazol-5-ylsulfinyl)ethyl]piperazine-1-carboxylate

C42H48Br2N10O6S2 — CID 158646218

IUPAC(3-bromo-5-methylphenyl)methyl 4-[2-(2H-benzotriazol-5-ylsulfinyl)ethyl]piperazine-1-carboxylate
SMILESCc1cc(Br)cc(COC(=O)N2CCN(CCS(=O)c3ccc4n[nH]nc4c3)CC2)c1.Cc1cc(Br)cc(COC(=O)N2CCN(CCS(=O)c3ccc4n[nH]nc4c3)CC2)c1
InChIInChI=1S/2C21H24BrN5O3S/c2*1-15-10-16(12-17(22)11-15)14-30-21(28)27-6-4-26(5-7-27)8-9-31(29)18-2-3-19-20(13-18)24-25-23-19/h2*2-3,10-13H,4-9,14H2,1H3,(H,23,24,25)
InChIKeyIAZQLFQIEMFHGZ-UHFFFAOYSA-N
MW1012.85 g/mol
LogP6.18
Rot. Bonds12

About (3-bromo-5-methylphenyl)methyl 4-[2-(2H-benzotriazol-5-ylsulfinyl)ethyl]piperazine-1-carboxylate

(3-bromo-5-methylphenyl)methyl 4-[2-(2H-benzotriazol-5-ylsulfinyl)ethyl]piperazine-1-carboxylate (PubChem CID 158646218) has the molecular formula C42H48Br2N10O6S2 and a molecular weight of 1012.85 g/mol. Its IUPAC name is (3-bromo-5-methylphenyl)methyl 4-[2-(2H-benzotriazol-5-ylsulfinyl)ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name(3-bromo-5-methylphenyl)methyl 4-[2-(2H-benzotriazol-5-ylsulfinyl)ethyl]piperazine-1-carboxylate
PubChem CID158646218
Molecular FormulaC42H48Br2N10O6S2
Molecular Weight1012.85 g/mol
Exact Mass1010.16
IUPAC Name(3-bromo-5-methylphenyl)methyl 4-[2-(2H-benzotriazol-5-ylsulfinyl)ethyl]piperazine-1-carboxylate
SMILESCc1cc(Br)cc(COC(=O)N2CCN(CCS(=O)c3ccc4n[nH]nc4c3)CC2)c1.Cc1cc(Br)cc(COC(=O)N2CCN(CCS(=O)c3ccc4n[nH]nc4c3)CC2)c1
InChIInChI=1S/2C21H24BrN5O3S/c2*1-15-10-16(12-17(22)11-15)14-30-21(28)27-6-4-26(5-7-27)8-9-31(29)18-2-3-19-20(13-18)24-25-23-19/h2*2-3,10-13H,4-9,14H2,1H3,(H,23,24,25)
InChIKeyIAZQLFQIEMFHGZ-UHFFFAOYSA-N
XLogP6.18
TPSA182.84 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001012.85
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of (3-bromo-5-methylphenyl)methyl 4-[2-(2H-benzotriazol-5-ylsulfinyl)ethyl]piperazine-1-carboxylate?
The IUPAC name of (3-bromo-5-methylphenyl)methyl 4-[2-(2H-benzotriazol-5-ylsulfinyl)ethyl]piperazine-1-carboxylate (CID 158646218) is (3-bromo-5-methylphenyl)methyl 4-[2-(2H-benzotriazol-5-ylsulfinyl)ethyl]piperazine-1-carboxylate.
What is the SMILES notation for (3-bromo-5-methylphenyl)methyl 4-[2-(2H-benzotriazol-5-ylsulfinyl)ethyl]piperazine-1-carboxylate?
The canonical SMILES for (3-bromo-5-methylphenyl)methyl 4-[2-(2H-benzotriazol-5-ylsulfinyl)ethyl]piperazine-1-carboxylate is Cc1cc(Br)cc(COC(=O)N2CCN(CCS(=O)c3ccc4n[nH]nc4c3)CC2)c1.Cc1cc(Br)cc(COC(=O)N2CCN(CCS(=O)c3ccc4n[nH]nc4c3)CC2)c1.
What is the InChIKey of (3-bromo-5-methylphenyl)methyl 4-[2-(2H-benzotriazol-5-ylsulfinyl)ethyl]piperazine-1-carboxylate?
The InChIKey is IAZQLFQIEMFHGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H24BrN5O3S/c2*1-15-10-16(12-17(22)11-15)14-30-21(28)27-6-4-26(5-7-27)8-9-31(29)18-2-3-19-20(13-18)24-25-23-19/h2*2-3,10-13H,4-9,14H2,1H3,(H,23,24,25).
What are the key properties of (3-bromo-5-methylphenyl)methyl 4-[2-(2H-benzotriazol-5-ylsulfinyl)ethyl]piperazine-1-carboxylate?
(3-bromo-5-methylphenyl)methyl 4-[2-(2H-benzotriazol-5-ylsulfinyl)ethyl]piperazine-1-carboxylate has a molecular weight of 1012.85 g/mol, XLogP of 6.18, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-5-methylphenyl)methyl 4-[2-(2H-benzotriazol-5-ylsulfinyl)ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 158646218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).