(E)-N-(2-bromo-5-nitrophenyl)sulfonyl-3-(3-chlorophenyl)prop-2-enamide

C15H10BrClN2O5S — CID 75535485

IUPAC(E)-N-(2-bromo-5-nitrophenyl)sulfonyl-3-(3-chlorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1cccc(Cl)c1)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C15H10BrClN2O5S/c16-13-6-5-12(19(21)22)9-14(13)25(23,24)18-15(20)7-4-10-2-1-3-11(17)8-10/h1-9H,(H,18,20)/b7-4+
InChIKeyIASFVRVOYKFONA-QPJJXVBHSA-N
MW445.68 g/mol
LogP3.53
Rot. Bonds5

About (E)-N-(2-bromo-5-nitrophenyl)sulfonyl-3-(3-chlorophenyl)prop-2-enamide

(E)-N-(2-bromo-5-nitrophenyl)sulfonyl-3-(3-chlorophenyl)prop-2-enamide (PubChem CID 75535485) has the molecular formula C15H10BrClN2O5S and a molecular weight of 445.68 g/mol. Its IUPAC name is (E)-N-(2-bromo-5-nitrophenyl)sulfonyl-3-(3-chlorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-bromo-5-nitrophenyl)sulfonyl-3-(3-chlorophenyl)prop-2-enamide
PubChem CID75535485
Molecular FormulaC15H10BrClN2O5S
Molecular Weight445.68 g/mol
Exact Mass443.92
IUPAC Name(E)-N-(2-bromo-5-nitrophenyl)sulfonyl-3-(3-chlorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1cccc(Cl)c1)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C15H10BrClN2O5S/c16-13-6-5-12(19(21)22)9-14(13)25(23,24)18-15(20)7-4-10-2-1-3-11(17)8-10/h1-9H,(H,18,20)/b7-4+
InChIKeyIASFVRVOYKFONA-QPJJXVBHSA-N
XLogP3.53
TPSA106.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.68
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-bromo-5-nitrophenyl)sulfonyl-3-(3-chlorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-(2-bromo-5-nitrophenyl)sulfonyl-3-(3-chlorophenyl)prop-2-enamide (CID 75535485) is (E)-N-(2-bromo-5-nitrophenyl)sulfonyl-3-(3-chlorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(2-bromo-5-nitrophenyl)sulfonyl-3-(3-chlorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(2-bromo-5-nitrophenyl)sulfonyl-3-(3-chlorophenyl)prop-2-enamide is O=C(/C=C/c1cccc(Cl)c1)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Br.
What is the InChIKey of (E)-N-(2-bromo-5-nitrophenyl)sulfonyl-3-(3-chlorophenyl)prop-2-enamide?
The InChIKey is IASFVRVOYKFONA-QPJJXVBHSA-N. The full InChI is InChI=1S/C15H10BrClN2O5S/c16-13-6-5-12(19(21)22)9-14(13)25(23,24)18-15(20)7-4-10-2-1-3-11(17)8-10/h1-9H,(H,18,20)/b7-4+.
What are the key properties of (E)-N-(2-bromo-5-nitrophenyl)sulfonyl-3-(3-chlorophenyl)prop-2-enamide?
(E)-N-(2-bromo-5-nitrophenyl)sulfonyl-3-(3-chlorophenyl)prop-2-enamide has a molecular weight of 445.68 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-bromo-5-nitrophenyl)sulfonyl-3-(3-chlorophenyl)prop-2-enamide is sourced from PubChem (CID 75535485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).