(2-bromo-4-methylphenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate

C19H21BrN2O4S — CID 24816772

IUPAC(2-bromo-4-methylphenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate
SMILESCc1ccc(OC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)c(Br)c1
InChIInChI=1S/C19H21BrN2O4S/c1-14-6-7-18(17(20)12-14)26-19(23)15-4-3-5-16(13-15)27(24,25)22-10-8-21(2)9-11-22/h3-7,12-13H,8-11H2,1-2H3
InChIKeyPBBFPTNGOSHRAG-UHFFFAOYSA-N
MW453.36 g/mol
LogP2.91
Rot. Bonds4

About (2-bromo-4-methylphenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate

(2-bromo-4-methylphenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate (PubChem CID 24816772) has the molecular formula C19H21BrN2O4S and a molecular weight of 453.36 g/mol. Its IUPAC name is (2-bromo-4-methylphenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Name(2-bromo-4-methylphenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate
PubChem CID24816772
Molecular FormulaC19H21BrN2O4S
Molecular Weight453.36 g/mol
Exact Mass452.04
IUPAC Name(2-bromo-4-methylphenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate
SMILESCc1ccc(OC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)c(Br)c1
InChIInChI=1S/C19H21BrN2O4S/c1-14-6-7-18(17(20)12-14)26-19(23)15-4-3-5-16(13-15)27(24,25)22-10-8-21(2)9-11-22/h3-7,12-13H,8-11H2,1-2H3
InChIKeyPBBFPTNGOSHRAG-UHFFFAOYSA-N
XLogP2.91
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.36
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-methylphenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate?
The IUPAC name of (2-bromo-4-methylphenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate (CID 24816772) is (2-bromo-4-methylphenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate.
What is the SMILES notation for (2-bromo-4-methylphenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate?
The canonical SMILES for (2-bromo-4-methylphenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate is Cc1ccc(OC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)c(Br)c1.
What is the InChIKey of (2-bromo-4-methylphenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate?
The InChIKey is PBBFPTNGOSHRAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O4S/c1-14-6-7-18(17(20)12-14)26-19(23)15-4-3-5-16(13-15)27(24,25)22-10-8-21(2)9-11-22/h3-7,12-13H,8-11H2,1-2H3.
What are the key properties of (2-bromo-4-methylphenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate?
(2-bromo-4-methylphenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate has a molecular weight of 453.36 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-methylphenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 24816772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).