(Z)-N-(2-bromo-4,5-dimethoxyphenyl)sulfonyl-3-cyclopropylbut-2-enamide

C15H18BrNO5S — CID 75363619

IUPAC(Z)-N-(2-bromo-4,5-dimethoxyphenyl)sulfonyl-3-cyclopropylbut-2-enamide
SMILESCOc1cc(Br)c(S(=O)(=O)NC(=O)/C=C(/C)C2CC2)cc1OC
InChIInChI=1S/C15H18BrNO5S/c1-9(10-4-5-10)6-15(18)17-23(19,20)14-8-13(22-3)12(21-2)7-11(14)16/h6-8,10H,4-5H2,1-3H3,(H,17,18)/b9-6-
InChIKeyBVIJSQIWBKRSBO-TWGQIWQCSA-N
MW404.28 g/mol
LogP2.63
Rot. Bonds6

About (Z)-N-(2-bromo-4,5-dimethoxyphenyl)sulfonyl-3-cyclopropylbut-2-enamide

(Z)-N-(2-bromo-4,5-dimethoxyphenyl)sulfonyl-3-cyclopropylbut-2-enamide (PubChem CID 75363619) has the molecular formula C15H18BrNO5S and a molecular weight of 404.28 g/mol. Its IUPAC name is (Z)-N-(2-bromo-4,5-dimethoxyphenyl)sulfonyl-3-cyclopropylbut-2-enamide.

Molecular Properties

Compound Name(Z)-N-(2-bromo-4,5-dimethoxyphenyl)sulfonyl-3-cyclopropylbut-2-enamide
PubChem CID75363619
Molecular FormulaC15H18BrNO5S
Molecular Weight404.28 g/mol
Exact Mass403.01
IUPAC Name(Z)-N-(2-bromo-4,5-dimethoxyphenyl)sulfonyl-3-cyclopropylbut-2-enamide
SMILESCOc1cc(Br)c(S(=O)(=O)NC(=O)/C=C(/C)C2CC2)cc1OC
InChIInChI=1S/C15H18BrNO5S/c1-9(10-4-5-10)6-15(18)17-23(19,20)14-8-13(22-3)12(21-2)7-11(14)16/h6-8,10H,4-5H2,1-3H3,(H,17,18)/b9-6-
InChIKeyBVIJSQIWBKRSBO-TWGQIWQCSA-N
XLogP2.63
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.28
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-(2-bromo-4,5-dimethoxyphenyl)sulfonyl-3-cyclopropylbut-2-enamide?
The IUPAC name of (Z)-N-(2-bromo-4,5-dimethoxyphenyl)sulfonyl-3-cyclopropylbut-2-enamide (CID 75363619) is (Z)-N-(2-bromo-4,5-dimethoxyphenyl)sulfonyl-3-cyclopropylbut-2-enamide.
What is the SMILES notation for (Z)-N-(2-bromo-4,5-dimethoxyphenyl)sulfonyl-3-cyclopropylbut-2-enamide?
The canonical SMILES for (Z)-N-(2-bromo-4,5-dimethoxyphenyl)sulfonyl-3-cyclopropylbut-2-enamide is COc1cc(Br)c(S(=O)(=O)NC(=O)/C=C(/C)C2CC2)cc1OC.
What is the InChIKey of (Z)-N-(2-bromo-4,5-dimethoxyphenyl)sulfonyl-3-cyclopropylbut-2-enamide?
The InChIKey is BVIJSQIWBKRSBO-TWGQIWQCSA-N. The full InChI is InChI=1S/C15H18BrNO5S/c1-9(10-4-5-10)6-15(18)17-23(19,20)14-8-13(22-3)12(21-2)7-11(14)16/h6-8,10H,4-5H2,1-3H3,(H,17,18)/b9-6-.
What are the key properties of (Z)-N-(2-bromo-4,5-dimethoxyphenyl)sulfonyl-3-cyclopropylbut-2-enamide?
(Z)-N-(2-bromo-4,5-dimethoxyphenyl)sulfonyl-3-cyclopropylbut-2-enamide has a molecular weight of 404.28 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(2-bromo-4,5-dimethoxyphenyl)sulfonyl-3-cyclopropylbut-2-enamide is sourced from PubChem (CID 75363619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).