N-[2,3-dibromo-6-[(Z)-2-(cyclopropanecarbonyl)-3-ethoxyprop-2-enoyl]phenyl]-N-ethylmethanesulfonamide

C18H21Br2NO5S — CID 70127193

IUPACN-[2,3-dibromo-6-[(Z)-2-(cyclopropanecarbonyl)-3-ethoxyprop-2-enoyl]phenyl]-N-ethylmethanesulfonamide
SMILESCCO/C=C(\C(=O)c1ccc(Br)c(Br)c1N(CC)S(C)(=O)=O)C(=O)C1CC1
InChIInChI=1S/C18H21Br2NO5S/c1-4-21(27(3,24)25)16-12(8-9-14(19)15(16)20)18(23)13(10-26-5-2)17(22)11-6-7-11/h8-11H,4-7H2,1-3H3/b13-10-
InChIKeyTXRCMWNIRHFCDS-RAXLEYEMSA-N
MW523.24 g/mol
LogP4.08
Rot. Bonds9

About N-[2,3-dibromo-6-[(Z)-2-(cyclopropanecarbonyl)-3-ethoxyprop-2-enoyl]phenyl]-N-ethylmethanesulfonamide

N-[2,3-dibromo-6-[(Z)-2-(cyclopropanecarbonyl)-3-ethoxyprop-2-enoyl]phenyl]-N-ethylmethanesulfonamide (PubChem CID 70127193) has the molecular formula C18H21Br2NO5S and a molecular weight of 523.24 g/mol. Its IUPAC name is N-[2,3-dibromo-6-[(Z)-2-(cyclopropanecarbonyl)-3-ethoxyprop-2-enoyl]phenyl]-N-ethylmethanesulfonamide.

Molecular Properties

Compound NameN-[2,3-dibromo-6-[(Z)-2-(cyclopropanecarbonyl)-3-ethoxyprop-2-enoyl]phenyl]-N-ethylmethanesulfonamide
PubChem CID70127193
Molecular FormulaC18H21Br2NO5S
Molecular Weight523.24 g/mol
Exact Mass520.95
IUPAC NameN-[2,3-dibromo-6-[(Z)-2-(cyclopropanecarbonyl)-3-ethoxyprop-2-enoyl]phenyl]-N-ethylmethanesulfonamide
SMILESCCO/C=C(\C(=O)c1ccc(Br)c(Br)c1N(CC)S(C)(=O)=O)C(=O)C1CC1
InChIInChI=1S/C18H21Br2NO5S/c1-4-21(27(3,24)25)16-12(8-9-14(19)15(16)20)18(23)13(10-26-5-2)17(22)11-6-7-11/h8-11H,4-7H2,1-3H3/b13-10-
InChIKeyTXRCMWNIRHFCDS-RAXLEYEMSA-N
XLogP4.08
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.24
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze N-[2,3-dibromo-6-[(Z)-2-(cyclopropanecarbonyl)-3-ethoxyprop-2-enoyl]phenyl]-N-ethylmethanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2,3-dibromo-6-[(Z)-2-(cyclopropanecarbonyl)-3-ethoxyprop-2-enoyl]phenyl]-N-ethylmethanesulfonamide?
The IUPAC name of N-[2,3-dibromo-6-[(Z)-2-(cyclopropanecarbonyl)-3-ethoxyprop-2-enoyl]phenyl]-N-ethylmethanesulfonamide (CID 70127193) is N-[2,3-dibromo-6-[(Z)-2-(cyclopropanecarbonyl)-3-ethoxyprop-2-enoyl]phenyl]-N-ethylmethanesulfonamide.
What is the SMILES notation for N-[2,3-dibromo-6-[(Z)-2-(cyclopropanecarbonyl)-3-ethoxyprop-2-enoyl]phenyl]-N-ethylmethanesulfonamide?
The canonical SMILES for N-[2,3-dibromo-6-[(Z)-2-(cyclopropanecarbonyl)-3-ethoxyprop-2-enoyl]phenyl]-N-ethylmethanesulfonamide is CCO/C=C(\C(=O)c1ccc(Br)c(Br)c1N(CC)S(C)(=O)=O)C(=O)C1CC1.
What is the InChIKey of N-[2,3-dibromo-6-[(Z)-2-(cyclopropanecarbonyl)-3-ethoxyprop-2-enoyl]phenyl]-N-ethylmethanesulfonamide?
The InChIKey is TXRCMWNIRHFCDS-RAXLEYEMSA-N. The full InChI is InChI=1S/C18H21Br2NO5S/c1-4-21(27(3,24)25)16-12(8-9-14(19)15(16)20)18(23)13(10-26-5-2)17(22)11-6-7-11/h8-11H,4-7H2,1-3H3/b13-10-.
What are the key properties of N-[2,3-dibromo-6-[(Z)-2-(cyclopropanecarbonyl)-3-ethoxyprop-2-enoyl]phenyl]-N-ethylmethanesulfonamide?
N-[2,3-dibromo-6-[(Z)-2-(cyclopropanecarbonyl)-3-ethoxyprop-2-enoyl]phenyl]-N-ethylmethanesulfonamide has a molecular weight of 523.24 g/mol, XLogP of 4.08, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,3-dibromo-6-[(Z)-2-(cyclopropanecarbonyl)-3-ethoxyprop-2-enoyl]phenyl]-N-ethylmethanesulfonamide is sourced from PubChem (CID 70127193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).