N-[(E)-3,3-dimethylbutan-2-ylideneamino]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide

C23H31N3O4S — CID 5341471

IUPACN-[(E)-3,3-dimethylbutan-2-ylideneamino]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C(\C)C(C)(C)C)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H31N3O4S/c1-7-30-20-12-14-21(15-13-20)31(28,29)26(19-10-8-17(2)9-11-19)16-22(27)25-24-18(3)23(4,5)6/h8-15H,7,16H2,1-6H3,(H,25,27)/b24-18+
InChIKeyDQIKRZYXSVDTFH-HKOYGPOVSA-N
MW445.59 g/mol
LogP4.13
Rot. Bonds8

About N-[(E)-3,3-dimethylbutan-2-ylideneamino]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide

N-[(E)-3,3-dimethylbutan-2-ylideneamino]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide (PubChem CID 5341471) has the molecular formula C23H31N3O4S and a molecular weight of 445.59 g/mol. Its IUPAC name is N-[(E)-3,3-dimethylbutan-2-ylideneamino]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide.

Molecular Properties

Compound NameN-[(E)-3,3-dimethylbutan-2-ylideneamino]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide
PubChem CID5341471
Molecular FormulaC23H31N3O4S
Molecular Weight445.59 g/mol
Exact Mass445.20
IUPAC NameN-[(E)-3,3-dimethylbutan-2-ylideneamino]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C(\C)C(C)(C)C)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H31N3O4S/c1-7-30-20-12-14-21(15-13-20)31(28,29)26(19-10-8-17(2)9-11-19)16-22(27)25-24-18(3)23(4,5)6/h8-15H,7,16H2,1-6H3,(H,25,27)/b24-18+
InChIKeyDQIKRZYXSVDTFH-HKOYGPOVSA-N
XLogP4.13
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 54.13
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

2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-(3,3-dimethylbutan-2-ylideneamino)acetamide
CID 5195720
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-[(Z)-3,3-dimethylbutan-2-ylideneamino]acetamide
CID 126034944
2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide
CID 43879471
N-(4-acetamidophenyl)-2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 1302894
N-(cyclooctylideneamino)-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 1103816
N-[(E)-(4-bromophenyl)methylideneamino]-2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43879484
N-[1-(4-ethoxyphenyl)ethyl]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 43875282
2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)-N-[(Z)-1-phenylethylideneamino]acetamide
CID 94837936
2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-[(E)-(2,3,4-trimethylphenyl)methylideneamino]acetamide
CID 6871705
2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 124544479
2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(2-fluorophenyl)methylideneamino]acetamide
CID 28588927
2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(4-methylphenyl)propyl]acetamide
CID 30306794

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3,3-dimethylbutan-2-ylideneamino]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide?
The IUPAC name of N-[(E)-3,3-dimethylbutan-2-ylideneamino]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide (CID 5341471) is N-[(E)-3,3-dimethylbutan-2-ylideneamino]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide.
What is the SMILES notation for N-[(E)-3,3-dimethylbutan-2-ylideneamino]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide?
The canonical SMILES for N-[(E)-3,3-dimethylbutan-2-ylideneamino]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide is CCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C(\C)C(C)(C)C)c2ccc(C)cc2)cc1.
What is the InChIKey of N-[(E)-3,3-dimethylbutan-2-ylideneamino]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide?
The InChIKey is DQIKRZYXSVDTFH-HKOYGPOVSA-N. The full InChI is InChI=1S/C23H31N3O4S/c1-7-30-20-12-14-21(15-13-20)31(28,29)26(19-10-8-17(2)9-11-19)16-22(27)25-24-18(3)23(4,5)6/h8-15H,7,16H2,1-6H3,(H,25,27)/b24-18+.
What are the key properties of N-[(E)-3,3-dimethylbutan-2-ylideneamino]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide?
N-[(E)-3,3-dimethylbutan-2-ylideneamino]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide has a molecular weight of 445.59 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3,3-dimethylbutan-2-ylideneamino]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide is sourced from PubChem (CID 5341471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).