N-[3-(4-bromophenyl)prop-2-ynyl]-N-prop-2-enylmethanesulfonamide

C13H14BrNO2S — CID 135073312

IUPACN-[3-(4-bromophenyl)prop-2-ynyl]-N-prop-2-enylmethanesulfonamide
SMILESC=CCN(CC#Cc1ccc(Br)cc1)S(C)(=O)=O
InChIInChI=1S/C13H14BrNO2S/c1-3-10-15(18(2,16)17)11-4-5-12-6-8-13(14)9-7-12/h3,6-9H,1,10-11H2,2H3
InChIKeyAMEGJYUGQAMOCP-UHFFFAOYSA-N
MW328.23 g/mol
LogP2.25
Rot. Bonds4

About N-[3-(4-bromophenyl)prop-2-ynyl]-N-prop-2-enylmethanesulfonamide

N-[3-(4-bromophenyl)prop-2-ynyl]-N-prop-2-enylmethanesulfonamide (PubChem CID 135073312) has the molecular formula C13H14BrNO2S and a molecular weight of 328.23 g/mol. Its IUPAC name is N-[3-(4-bromophenyl)prop-2-ynyl]-N-prop-2-enylmethanesulfonamide.

Molecular Properties

Compound NameN-[3-(4-bromophenyl)prop-2-ynyl]-N-prop-2-enylmethanesulfonamide
PubChem CID135073312
Molecular FormulaC13H14BrNO2S
Molecular Weight328.23 g/mol
Exact Mass326.99
IUPAC NameN-[3-(4-bromophenyl)prop-2-ynyl]-N-prop-2-enylmethanesulfonamide
SMILESC=CCN(CC#Cc1ccc(Br)cc1)S(C)(=O)=O
InChIInChI=1S/C13H14BrNO2S/c1-3-10-15(18(2,16)17)11-4-5-12-6-8-13(14)9-7-12/h3,6-9H,1,10-11H2,2H3
InChIKeyAMEGJYUGQAMOCP-UHFFFAOYSA-N
XLogP2.25
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.23
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-bromophenyl)prop-2-ynyl]-N-prop-2-enylmethanesulfonamide?
The IUPAC name of N-[3-(4-bromophenyl)prop-2-ynyl]-N-prop-2-enylmethanesulfonamide (CID 135073312) is N-[3-(4-bromophenyl)prop-2-ynyl]-N-prop-2-enylmethanesulfonamide.
What is the SMILES notation for N-[3-(4-bromophenyl)prop-2-ynyl]-N-prop-2-enylmethanesulfonamide?
The canonical SMILES for N-[3-(4-bromophenyl)prop-2-ynyl]-N-prop-2-enylmethanesulfonamide is C=CCN(CC#Cc1ccc(Br)cc1)S(C)(=O)=O.
What is the InChIKey of N-[3-(4-bromophenyl)prop-2-ynyl]-N-prop-2-enylmethanesulfonamide?
The InChIKey is AMEGJYUGQAMOCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO2S/c1-3-10-15(18(2,16)17)11-4-5-12-6-8-13(14)9-7-12/h3,6-9H,1,10-11H2,2H3.
What are the key properties of N-[3-(4-bromophenyl)prop-2-ynyl]-N-prop-2-enylmethanesulfonamide?
N-[3-(4-bromophenyl)prop-2-ynyl]-N-prop-2-enylmethanesulfonamide has a molecular weight of 328.23 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-bromophenyl)prop-2-ynyl]-N-prop-2-enylmethanesulfonamide is sourced from PubChem (CID 135073312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).