3-(4-bromophenyl)-2-[(2-nitrophenyl)sulfonylamino]pent-4-enoic acid

C17H15BrN2O6S — CID 174234117

IUPAC3-(4-bromophenyl)-2-[(2-nitrophenyl)sulfonylamino]pent-4-enoic acid
SMILESC=CC(c1ccc(Br)cc1)C(NS(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C17H15BrN2O6S/c1-2-13(11-7-9-12(18)10-8-11)16(17(21)22)19-27(25,26)15-6-4-3-5-14(15)20(23)24/h2-10,13,16,19H,1H2,(H,21,22)
InChIKeyNYUIPLSDYLKSTM-UHFFFAOYSA-N
MW455.29 g/mol
LogP3.06
Rot. Bonds8

About 3-(4-bromophenyl)-2-[(2-nitrophenyl)sulfonylamino]pent-4-enoic acid

3-(4-bromophenyl)-2-[(2-nitrophenyl)sulfonylamino]pent-4-enoic acid (PubChem CID 174234117) has the molecular formula C17H15BrN2O6S and a molecular weight of 455.29 g/mol. Its IUPAC name is 3-(4-bromophenyl)-2-[(2-nitrophenyl)sulfonylamino]pent-4-enoic acid.

Molecular Properties

Compound Name3-(4-bromophenyl)-2-[(2-nitrophenyl)sulfonylamino]pent-4-enoic acid
PubChem CID174234117
Molecular FormulaC17H15BrN2O6S
Molecular Weight455.29 g/mol
Exact Mass453.98
IUPAC Name3-(4-bromophenyl)-2-[(2-nitrophenyl)sulfonylamino]pent-4-enoic acid
SMILESC=CC(c1ccc(Br)cc1)C(NS(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C17H15BrN2O6S/c1-2-13(11-7-9-12(18)10-8-11)16(17(21)22)19-27(25,26)15-6-4-3-5-14(15)20(23)24/h2-10,13,16,19H,1H2,(H,21,22)
InChIKeyNYUIPLSDYLKSTM-UHFFFAOYSA-N
XLogP3.06
TPSA126.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.29
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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 3-(4-bromophenyl)-2-[(2-nitrophenyl)sulfonylamino]pent-4-enoic acid?
The IUPAC name of 3-(4-bromophenyl)-2-[(2-nitrophenyl)sulfonylamino]pent-4-enoic acid (CID 174234117) is 3-(4-bromophenyl)-2-[(2-nitrophenyl)sulfonylamino]pent-4-enoic acid.
What is the SMILES notation for 3-(4-bromophenyl)-2-[(2-nitrophenyl)sulfonylamino]pent-4-enoic acid?
The canonical SMILES for 3-(4-bromophenyl)-2-[(2-nitrophenyl)sulfonylamino]pent-4-enoic acid is C=CC(c1ccc(Br)cc1)C(NS(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 3-(4-bromophenyl)-2-[(2-nitrophenyl)sulfonylamino]pent-4-enoic acid?
The InChIKey is NYUIPLSDYLKSTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2O6S/c1-2-13(11-7-9-12(18)10-8-11)16(17(21)22)19-27(25,26)15-6-4-3-5-14(15)20(23)24/h2-10,13,16,19H,1H2,(H,21,22).
What are the key properties of 3-(4-bromophenyl)-2-[(2-nitrophenyl)sulfonylamino]pent-4-enoic acid?
3-(4-bromophenyl)-2-[(2-nitrophenyl)sulfonylamino]pent-4-enoic acid has a molecular weight of 455.29 g/mol, XLogP of 3.06, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-2-[(2-nitrophenyl)sulfonylamino]pent-4-enoic acid is sourced from PubChem (CID 174234117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).