4-[3-(4-bromobutylamino)-3-methylsulfonylprop-1-enyl]phenol

C14H20BrNO3S — CID 70496156

IUPAC4-[3-(4-bromobutylamino)-3-methylsulfonylprop-1-enyl]phenol
SMILESCS(=O)(=O)C(C=Cc1ccc(O)cc1)NCCCCBr
InChIInChI=1S/C14H20BrNO3S/c1-20(18,19)14(16-11-3-2-10-15)9-6-12-4-7-13(17)8-5-12/h4-9,14,16-17H,2-3,10-11H2,1H3
InChIKeySJBCVMDOVLDGOJ-UHFFFAOYSA-N
MW362.29 g/mol
LogP2.54
Rot. Bonds8

About 4-[3-(4-bromobutylamino)-3-methylsulfonylprop-1-enyl]phenol

4-[3-(4-bromobutylamino)-3-methylsulfonylprop-1-enyl]phenol (PubChem CID 70496156) has the molecular formula C14H20BrNO3S and a molecular weight of 362.29 g/mol. Its IUPAC name is 4-[3-(4-bromobutylamino)-3-methylsulfonylprop-1-enyl]phenol.

Molecular Properties

Compound Name4-[3-(4-bromobutylamino)-3-methylsulfonylprop-1-enyl]phenol
PubChem CID70496156
Molecular FormulaC14H20BrNO3S
Molecular Weight362.29 g/mol
Exact Mass361.03
IUPAC Name4-[3-(4-bromobutylamino)-3-methylsulfonylprop-1-enyl]phenol
SMILESCS(=O)(=O)C(C=Cc1ccc(O)cc1)NCCCCBr
InChIInChI=1S/C14H20BrNO3S/c1-20(18,19)14(16-11-3-2-10-15)9-6-12-4-7-13(17)8-5-12/h4-9,14,16-17H,2-3,10-11H2,1H3
InChIKeySJBCVMDOVLDGOJ-UHFFFAOYSA-N
XLogP2.54
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.29
LogP ≤ 52.54
H-Bond Donors ≤ 52
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 4-[3-(4-bromobutylamino)-3-methylsulfonylprop-1-enyl]phenol?
The IUPAC name of 4-[3-(4-bromobutylamino)-3-methylsulfonylprop-1-enyl]phenol (CID 70496156) is 4-[3-(4-bromobutylamino)-3-methylsulfonylprop-1-enyl]phenol.
What is the SMILES notation for 4-[3-(4-bromobutylamino)-3-methylsulfonylprop-1-enyl]phenol?
The canonical SMILES for 4-[3-(4-bromobutylamino)-3-methylsulfonylprop-1-enyl]phenol is CS(=O)(=O)C(C=Cc1ccc(O)cc1)NCCCCBr.
What is the InChIKey of 4-[3-(4-bromobutylamino)-3-methylsulfonylprop-1-enyl]phenol?
The InChIKey is SJBCVMDOVLDGOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO3S/c1-20(18,19)14(16-11-3-2-10-15)9-6-12-4-7-13(17)8-5-12/h4-9,14,16-17H,2-3,10-11H2,1H3.
What are the key properties of 4-[3-(4-bromobutylamino)-3-methylsulfonylprop-1-enyl]phenol?
4-[3-(4-bromobutylamino)-3-methylsulfonylprop-1-enyl]phenol has a molecular weight of 362.29 g/mol, XLogP of 2.54, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-bromobutylamino)-3-methylsulfonylprop-1-enyl]phenol is sourced from PubChem (CID 70496156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).