4-bromo-N-[(Z)-pent-2-enyl]-N-(3-phenylprop-2-ynyl)benzenesulfonamide

C20H20BrNO2S — CID 139059596

IUPAC4-bromo-N-[(Z)-pent-2-enyl]-N-(3-phenylprop-2-ynyl)benzenesulfonamide
SMILESCC/C=C\CN(CC#Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C20H20BrNO2S/c1-2-3-7-16-22(17-8-11-18-9-5-4-6-10-18)25(23,24)20-14-12-19(21)13-15-20/h3-7,9-10,12-15H,2,16-17H2,1H3/b7-3-
InChIKeyNXJIITMFZJVLNP-CLTKARDFSA-N
MW418.36 g/mol
LogP4.46
Rot. Bonds6

About 4-bromo-N-[(Z)-pent-2-enyl]-N-(3-phenylprop-2-ynyl)benzenesulfonamide

4-bromo-N-[(Z)-pent-2-enyl]-N-(3-phenylprop-2-ynyl)benzenesulfonamide (PubChem CID 139059596) has the molecular formula C20H20BrNO2S and a molecular weight of 418.36 g/mol. Its IUPAC name is 4-bromo-N-[(Z)-pent-2-enyl]-N-(3-phenylprop-2-ynyl)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[(Z)-pent-2-enyl]-N-(3-phenylprop-2-ynyl)benzenesulfonamide
PubChem CID139059596
Molecular FormulaC20H20BrNO2S
Molecular Weight418.36 g/mol
Exact Mass417.04
IUPAC Name4-bromo-N-[(Z)-pent-2-enyl]-N-(3-phenylprop-2-ynyl)benzenesulfonamide
SMILESCC/C=C\CN(CC#Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C20H20BrNO2S/c1-2-3-7-16-22(17-8-11-18-9-5-4-6-10-18)25(23,24)20-14-12-19(21)13-15-20/h3-7,9-10,12-15H,2,16-17H2,1H3/b7-3-
InChIKeyNXJIITMFZJVLNP-CLTKARDFSA-N
XLogP4.46
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.36
LogP ≤ 54.46
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 4-bromo-N-[(Z)-pent-2-enyl]-N-(3-phenylprop-2-ynyl)benzenesulfonamide?
The IUPAC name of 4-bromo-N-[(Z)-pent-2-enyl]-N-(3-phenylprop-2-ynyl)benzenesulfonamide (CID 139059596) is 4-bromo-N-[(Z)-pent-2-enyl]-N-(3-phenylprop-2-ynyl)benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[(Z)-pent-2-enyl]-N-(3-phenylprop-2-ynyl)benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[(Z)-pent-2-enyl]-N-(3-phenylprop-2-ynyl)benzenesulfonamide is CC/C=C\CN(CC#Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[(Z)-pent-2-enyl]-N-(3-phenylprop-2-ynyl)benzenesulfonamide?
The InChIKey is NXJIITMFZJVLNP-CLTKARDFSA-N. The full InChI is InChI=1S/C20H20BrNO2S/c1-2-3-7-16-22(17-8-11-18-9-5-4-6-10-18)25(23,24)20-14-12-19(21)13-15-20/h3-7,9-10,12-15H,2,16-17H2,1H3/b7-3-.
What are the key properties of 4-bromo-N-[(Z)-pent-2-enyl]-N-(3-phenylprop-2-ynyl)benzenesulfonamide?
4-bromo-N-[(Z)-pent-2-enyl]-N-(3-phenylprop-2-ynyl)benzenesulfonamide has a molecular weight of 418.36 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(Z)-pent-2-enyl]-N-(3-phenylprop-2-ynyl)benzenesulfonamide is sourced from PubChem (CID 139059596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).