2-(benzenesulfonamido)-N-[(Z)-(2-bromo-5-prop-2-ynoxyphenyl)methylideneamino]acetamide

C18H16BrN3O4S — CID 6083442

IUPAC2-(benzenesulfonamido)-N-[(Z)-(2-bromo-5-prop-2-ynoxyphenyl)methylideneamino]acetamide
SMILESC#CCOc1ccc(Br)c(/C=N\NC(=O)CNS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C18H16BrN3O4S/c1-2-10-26-15-8-9-17(19)14(11-15)12-20-22-18(23)13-21-27(24,25)16-6-4-3-5-7-16/h1,3-9,11-12,21H,10,13H2,(H,22,23)/b20-12-
InChIKeyKXWQBFUCGIYWKB-NDENLUEZSA-N
MW450.31 g/mol
LogP1.89
Rot. Bonds8

About 2-(benzenesulfonamido)-N-[(Z)-(2-bromo-5-prop-2-ynoxyphenyl)methylideneamino]acetamide

2-(benzenesulfonamido)-N-[(Z)-(2-bromo-5-prop-2-ynoxyphenyl)methylideneamino]acetamide (PubChem CID 6083442) has the molecular formula C18H16BrN3O4S and a molecular weight of 450.31 g/mol. Its IUPAC name is 2-(benzenesulfonamido)-N-[(Z)-(2-bromo-5-prop-2-ynoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(benzenesulfonamido)-N-[(Z)-(2-bromo-5-prop-2-ynoxyphenyl)methylideneamino]acetamide
PubChem CID6083442
Molecular FormulaC18H16BrN3O4S
Molecular Weight450.31 g/mol
Exact Mass449.00
IUPAC Name2-(benzenesulfonamido)-N-[(Z)-(2-bromo-5-prop-2-ynoxyphenyl)methylideneamino]acetamide
SMILESC#CCOc1ccc(Br)c(/C=N\NC(=O)CNS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C18H16BrN3O4S/c1-2-10-26-15-8-9-17(19)14(11-15)12-20-22-18(23)13-21-27(24,25)16-6-4-3-5-7-16/h1,3-9,11-12,21H,10,13H2,(H,22,23)/b20-12-
InChIKeyKXWQBFUCGIYWKB-NDENLUEZSA-N
XLogP1.89
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.31
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(2-bromo-5-prop-2-ynoxyphenyl)methylideneamino]-2-(4-phenylmethoxyphenoxy)acetamide
CID 6874050
2-(benzenesulfonamido)-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]acetamide
CID 135710674
N-[(Z)-[2-bromo-5-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[(4-methylphenyl)sulfonylamino]acetamide
CID 6009917
2-(benzenesulfonamido)-N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]acetamide
CID 92534259
N-[(2-bromo-5-prop-2-ynoxyphenyl)methylideneamino]pyridine-3-carboxamide
CID 4071784
2-(benzenesulfonamido)-N-[(Z)-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]acetamide
CID 9237704
[4-[(Z)-[[2-(benzenesulfonamido)acetyl]hydrazinylidene]methyl]phenyl] 2-fluorobenzoate
CID 6021477
4-[[2-[(2E)-2-benzylidenehydrazinyl]-2-oxoethyl]sulfamoyl]benzoic acid
CID 89116773
2-(benzenesulfonamido)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide
CID 136678607
2-(benzenesulfonamido)-N-[[2-[(3-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]acetamide
CID 4599921
2-(benzenesulfonamido)-N-[(Z)-[2-[(3-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]acetamide
CID 6160921
2-(benzenesulfonamido)-N-[(E)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide
CID 51061440

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonamido)-N-[(Z)-(2-bromo-5-prop-2-ynoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(benzenesulfonamido)-N-[(Z)-(2-bromo-5-prop-2-ynoxyphenyl)methylideneamino]acetamide (CID 6083442) is 2-(benzenesulfonamido)-N-[(Z)-(2-bromo-5-prop-2-ynoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(benzenesulfonamido)-N-[(Z)-(2-bromo-5-prop-2-ynoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(benzenesulfonamido)-N-[(Z)-(2-bromo-5-prop-2-ynoxyphenyl)methylideneamino]acetamide is C#CCOc1ccc(Br)c(/C=N\NC(=O)CNS(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 2-(benzenesulfonamido)-N-[(Z)-(2-bromo-5-prop-2-ynoxyphenyl)methylideneamino]acetamide?
The InChIKey is KXWQBFUCGIYWKB-NDENLUEZSA-N. The full InChI is InChI=1S/C18H16BrN3O4S/c1-2-10-26-15-8-9-17(19)14(11-15)12-20-22-18(23)13-21-27(24,25)16-6-4-3-5-7-16/h1,3-9,11-12,21H,10,13H2,(H,22,23)/b20-12-.
What are the key properties of 2-(benzenesulfonamido)-N-[(Z)-(2-bromo-5-prop-2-ynoxyphenyl)methylideneamino]acetamide?
2-(benzenesulfonamido)-N-[(Z)-(2-bromo-5-prop-2-ynoxyphenyl)methylideneamino]acetamide has a molecular weight of 450.31 g/mol, XLogP of 1.89, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonamido)-N-[(Z)-(2-bromo-5-prop-2-ynoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 6083442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).