2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-(3,3-dimethylbutan-2-ylideneamino)acetamide

C22H28BrN3O4S — CID 5195720

IUPAC2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-(3,3-dimethylbutan-2-ylideneamino)acetamide
SMILESCCOc1ccc(N(CC(=O)NN=C(C)C(C)(C)C)S(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C22H28BrN3O4S/c1-6-30-19-11-9-18(10-12-19)26(15-21(27)25-24-16(2)22(3,4)5)31(28,29)20-13-7-17(23)8-14-20/h7-14H,6,15H2,1-5H3,(H,25,27)
InChIKeyFNDBDNLATOBNDR-UHFFFAOYSA-N
MW510.45 g/mol
LogP4.58
Rot. Bonds8

About 2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-(3,3-dimethylbutan-2-ylideneamino)acetamide

2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-(3,3-dimethylbutan-2-ylideneamino)acetamide (PubChem CID 5195720) has the molecular formula C22H28BrN3O4S and a molecular weight of 510.45 g/mol. Its IUPAC name is 2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-(3,3-dimethylbutan-2-ylideneamino)acetamide.

Molecular Properties

Compound Name2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-(3,3-dimethylbutan-2-ylideneamino)acetamide
PubChem CID5195720
Molecular FormulaC22H28BrN3O4S
Molecular Weight510.45 g/mol
Exact Mass509.10
IUPAC Name2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-(3,3-dimethylbutan-2-ylideneamino)acetamide
SMILESCCOc1ccc(N(CC(=O)NN=C(C)C(C)(C)C)S(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C22H28BrN3O4S/c1-6-30-19-11-9-18(10-12-19)26(15-21(27)25-24-16(2)22(3,4)5)31(28,29)20-13-7-17(23)8-14-20/h7-14H,6,15H2,1-5H3,(H,25,27)
InChIKeyFNDBDNLATOBNDR-UHFFFAOYSA-N
XLogP4.58
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.45
LogP ≤ 54.58
H-Bond Donors ≤ 51
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'}

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Related Compounds

N-[(E)-3,3-dimethylbutan-2-ylideneamino]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 5341471
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-[(Z)-3,3-dimethylbutan-2-ylideneamino]acetamide
CID 126034944
N-[(E)-(4-bromophenyl)methylideneamino]-2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43879484
2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-(furan-2-ylmethylideneamino)acetamide
CID 3518509
2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 100564056
2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetamide
CID 50893049
N-benzyl-2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetamide
CID 1050013
2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)-N-[(Z)-1-phenylethylideneamino]acetamide
CID 94837936
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(Z)-3,3-dimethylbutan-2-ylideneamino]acetamide
CID 6107533
2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[(1S)-1-(4-ethoxyphenyl)ethyl]acetamide
CID 30304216
2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]acetamide
CID 6367634
N-(4-bromo-3-chlorophenyl)-2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetamide
CID 126342108

Frequently Asked Questions

What is the IUPAC name of 2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-(3,3-dimethylbutan-2-ylideneamino)acetamide?
The IUPAC name of 2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-(3,3-dimethylbutan-2-ylideneamino)acetamide (CID 5195720) is 2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-(3,3-dimethylbutan-2-ylideneamino)acetamide.
What is the SMILES notation for 2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-(3,3-dimethylbutan-2-ylideneamino)acetamide?
The canonical SMILES for 2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-(3,3-dimethylbutan-2-ylideneamino)acetamide is CCOc1ccc(N(CC(=O)NN=C(C)C(C)(C)C)S(=O)(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of 2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-(3,3-dimethylbutan-2-ylideneamino)acetamide?
The InChIKey is FNDBDNLATOBNDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BrN3O4S/c1-6-30-19-11-9-18(10-12-19)26(15-21(27)25-24-16(2)22(3,4)5)31(28,29)20-13-7-17(23)8-14-20/h7-14H,6,15H2,1-5H3,(H,25,27).
What are the key properties of 2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-(3,3-dimethylbutan-2-ylideneamino)acetamide?
2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-(3,3-dimethylbutan-2-ylideneamino)acetamide has a molecular weight of 510.45 g/mol, XLogP of 4.58, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-(3,3-dimethylbutan-2-ylideneamino)acetamide is sourced from PubChem (CID 5195720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).