1-[4-(4-bromobutoxy)phenyl]sulfonyl-2-propan-2-ylindolizine;cyclohexane

C27H36BrNO3S — CID 160924668

IUPAC1-[4-(4-bromobutoxy)phenyl]sulfonyl-2-propan-2-ylindolizine;cyclohexane
SMILESC1CCCCC1.CC(C)c1cn2ccccc2c1S(=O)(=O)c1ccc(OCCCCBr)cc1
InChIInChI=1S/C21H24BrNO3S.C6H12/c1-16(2)19-15-23-13-5-3-7-20(23)21(19)27(24,25)18-10-8-17(9-11-18)26-14-6-4-12-22;1-2-4-6-5-3-1/h3,5,7-11,13,15-16H,4,6,12,14H2,1-2H3;1-6H2
InChIKeySSMHZXPEJGLIQT-UHFFFAOYSA-N
MW534.56 g/mol
LogP7.79
Rot. Bonds8

About 1-[4-(4-bromobutoxy)phenyl]sulfonyl-2-propan-2-ylindolizine;cyclohexane

1-[4-(4-bromobutoxy)phenyl]sulfonyl-2-propan-2-ylindolizine;cyclohexane (PubChem CID 160924668) has the molecular formula C27H36BrNO3S and a molecular weight of 534.56 g/mol. Its IUPAC name is 1-[4-(4-bromobutoxy)phenyl]sulfonyl-2-propan-2-ylindolizine;cyclohexane.

Molecular Properties

Compound Name1-[4-(4-bromobutoxy)phenyl]sulfonyl-2-propan-2-ylindolizine;cyclohexane
PubChem CID160924668
Molecular FormulaC27H36BrNO3S
Molecular Weight534.56 g/mol
Exact Mass533.16
IUPAC Name1-[4-(4-bromobutoxy)phenyl]sulfonyl-2-propan-2-ylindolizine;cyclohexane
SMILESC1CCCCC1.CC(C)c1cn2ccccc2c1S(=O)(=O)c1ccc(OCCCCBr)cc1
InChIInChI=1S/C21H24BrNO3S.C6H12/c1-16(2)19-15-23-13-5-3-7-20(23)21(19)27(24,25)18-10-8-17(9-11-18)26-14-6-4-12-22;1-2-4-6-5-3-1/h3,5,7-11,13,15-16H,4,6,12,14H2,1-2H3;1-6H2
InChIKeySSMHZXPEJGLIQT-UHFFFAOYSA-N
XLogP7.79
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.56
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromobutoxy)phenyl]sulfonyl-2-propan-2-ylindolizine;cyclohexane?
The IUPAC name of 1-[4-(4-bromobutoxy)phenyl]sulfonyl-2-propan-2-ylindolizine;cyclohexane (CID 160924668) is 1-[4-(4-bromobutoxy)phenyl]sulfonyl-2-propan-2-ylindolizine;cyclohexane.
What is the SMILES notation for 1-[4-(4-bromobutoxy)phenyl]sulfonyl-2-propan-2-ylindolizine;cyclohexane?
The canonical SMILES for 1-[4-(4-bromobutoxy)phenyl]sulfonyl-2-propan-2-ylindolizine;cyclohexane is C1CCCCC1.CC(C)c1cn2ccccc2c1S(=O)(=O)c1ccc(OCCCCBr)cc1.
What is the InChIKey of 1-[4-(4-bromobutoxy)phenyl]sulfonyl-2-propan-2-ylindolizine;cyclohexane?
The InChIKey is SSMHZXPEJGLIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrNO3S.C6H12/c1-16(2)19-15-23-13-5-3-7-20(23)21(19)27(24,25)18-10-8-17(9-11-18)26-14-6-4-12-22;1-2-4-6-5-3-1/h3,5,7-11,13,15-16H,4,6,12,14H2,1-2H3;1-6H2.
What are the key properties of 1-[4-(4-bromobutoxy)phenyl]sulfonyl-2-propan-2-ylindolizine;cyclohexane?
1-[4-(4-bromobutoxy)phenyl]sulfonyl-2-propan-2-ylindolizine;cyclohexane has a molecular weight of 534.56 g/mol, XLogP of 7.79, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-bromobutoxy)phenyl]sulfonyl-2-propan-2-ylindolizine;cyclohexane is sourced from PubChem (CID 160924668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).