[5-[[(E)-(4-bromophenyl)methylideneamino]-(4-methylphenyl)sulfonylamino]-2-methylpent-3-yn-2-yl] acetate

C22H23BrN2O4S — CID 57327438

IUPAC[5-[[(E)-(4-bromophenyl)methylideneamino]-(4-methylphenyl)sulfonylamino]-2-methylpent-3-yn-2-yl] acetate
SMILESCC(=O)OC(C)(C)C#CCN(/N=C/c1ccc(Br)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H23BrN2O4S/c1-17-6-12-21(13-7-17)30(27,28)25(15-5-14-22(3,4)29-18(2)26)24-16-19-8-10-20(23)11-9-19/h6-13,16H,15H2,1-4H3/b24-16+
InChIKeyCDRNFBUDQNAPOK-LFVJCYFKSA-N
MW491.41 g/mol
LogP4.13
Rot. Bonds6

About [5-[[(E)-(4-bromophenyl)methylideneamino]-(4-methylphenyl)sulfonylamino]-2-methylpent-3-yn-2-yl] acetate

[5-[[(E)-(4-bromophenyl)methylideneamino]-(4-methylphenyl)sulfonylamino]-2-methylpent-3-yn-2-yl] acetate (PubChem CID 57327438) has the molecular formula C22H23BrN2O4S and a molecular weight of 491.41 g/mol. Its IUPAC name is [5-[[(E)-(4-bromophenyl)methylideneamino]-(4-methylphenyl)sulfonylamino]-2-methylpent-3-yn-2-yl] acetate.

Molecular Properties

Compound Name[5-[[(E)-(4-bromophenyl)methylideneamino]-(4-methylphenyl)sulfonylamino]-2-methylpent-3-yn-2-yl] acetate
PubChem CID57327438
Molecular FormulaC22H23BrN2O4S
Molecular Weight491.41 g/mol
Exact Mass490.06
IUPAC Name[5-[[(E)-(4-bromophenyl)methylideneamino]-(4-methylphenyl)sulfonylamino]-2-methylpent-3-yn-2-yl] acetate
SMILESCC(=O)OC(C)(C)C#CCN(/N=C/c1ccc(Br)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H23BrN2O4S/c1-17-6-12-21(13-7-17)30(27,28)25(15-5-14-22(3,4)29-18(2)26)24-16-19-8-10-20(23)11-9-19/h6-13,16H,15H2,1-4H3/b24-16+
InChIKeyCDRNFBUDQNAPOK-LFVJCYFKSA-N
XLogP4.13
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.41
LogP ≤ 54.13
H-Bond Donors ≤ 50
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)-(4-bromophenyl)methylideneamino]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide
CID 138981299
N-[(E)-benzylideneamino]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide
CID 135036563
N-[(E)-benzylideneamino]-N-(2-cyanoethyl)-4-methylbenzenesulfonamide
CID 11221125
ethyl 2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetate
CID 50890829
methyl 2-(N-(4-bromophenyl)sulfonyl-4-methylanilino)acetate
CID 50889812
N-[(E)-(4-bromophenyl)methylideneamino]-2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43879484
2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
CID 124596762
methyl (Z)-3-[[(E)-benzylideneamino]-(4-methylphenyl)sulfonylamino]prop-2-enoate
CID 162659948
N-benzyl-N-[(E)-3-[(E)-(4-bromophenyl)methylideneamino]oxyprop-1-enyl]-4-methylbenzenesulfonamide
CID 177432918
2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]acetamide
CID 126147589
2-(4-bromophenoxy)-N-[(Z)-(4-methylphenyl)methylideneamino]acetamide
CID 5427428
N-[(Z)-(4-bromophenyl)methylideneamino]-2-[(2,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 126077461

Frequently Asked Questions

What is the IUPAC name of [5-[[(E)-(4-bromophenyl)methylideneamino]-(4-methylphenyl)sulfonylamino]-2-methylpent-3-yn-2-yl] acetate?
The IUPAC name of [5-[[(E)-(4-bromophenyl)methylideneamino]-(4-methylphenyl)sulfonylamino]-2-methylpent-3-yn-2-yl] acetate (CID 57327438) is [5-[[(E)-(4-bromophenyl)methylideneamino]-(4-methylphenyl)sulfonylamino]-2-methylpent-3-yn-2-yl] acetate.
What is the SMILES notation for [5-[[(E)-(4-bromophenyl)methylideneamino]-(4-methylphenyl)sulfonylamino]-2-methylpent-3-yn-2-yl] acetate?
The canonical SMILES for [5-[[(E)-(4-bromophenyl)methylideneamino]-(4-methylphenyl)sulfonylamino]-2-methylpent-3-yn-2-yl] acetate is CC(=O)OC(C)(C)C#CCN(/N=C/c1ccc(Br)cc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [5-[[(E)-(4-bromophenyl)methylideneamino]-(4-methylphenyl)sulfonylamino]-2-methylpent-3-yn-2-yl] acetate?
The InChIKey is CDRNFBUDQNAPOK-LFVJCYFKSA-N. The full InChI is InChI=1S/C22H23BrN2O4S/c1-17-6-12-21(13-7-17)30(27,28)25(15-5-14-22(3,4)29-18(2)26)24-16-19-8-10-20(23)11-9-19/h6-13,16H,15H2,1-4H3/b24-16+.
What are the key properties of [5-[[(E)-(4-bromophenyl)methylideneamino]-(4-methylphenyl)sulfonylamino]-2-methylpent-3-yn-2-yl] acetate?
[5-[[(E)-(4-bromophenyl)methylideneamino]-(4-methylphenyl)sulfonylamino]-2-methylpent-3-yn-2-yl] acetate has a molecular weight of 491.41 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[(E)-(4-bromophenyl)methylideneamino]-(4-methylphenyl)sulfonylamino]-2-methylpent-3-yn-2-yl] acetate is sourced from PubChem (CID 57327438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).