[2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate

C23H29N3O5S — CID 34525950

IUPAC[2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2ccc(N3CCCC3)cc2C)cc1C
InChIInChI=1S/C23H29N3O5S/c1-16-6-8-20(13-17(16)2)32(29,30)24-14-23(28)31-15-22(27)25-21-9-7-19(12-18(21)3)26-10-4-5-11-26/h6-9,12-13,24H,4-5,10-11,14-15H2,1-3H3,(H,25,27)
InChIKeyIRSHHDBVTAKZOF-UHFFFAOYSA-N
MW459.57 g/mol
LogP2.67
Rot. Bonds8

About [2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate

[2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate (PubChem CID 34525950) has the molecular formula C23H29N3O5S and a molecular weight of 459.57 g/mol. Its IUPAC name is [2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name[2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
PubChem CID34525950
Molecular FormulaC23H29N3O5S
Molecular Weight459.57 g/mol
Exact Mass459.18
IUPAC Name[2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2ccc(N3CCCC3)cc2C)cc1C
InChIInChI=1S/C23H29N3O5S/c1-16-6-8-20(13-17(16)2)32(29,30)24-14-23(28)31-15-22(27)25-21-9-7-19(12-18(21)3)26-10-4-5-11-26/h6-9,12-13,24H,4-5,10-11,14-15H2,1-3H3,(H,25,27)
InChIKeyIRSHHDBVTAKZOF-UHFFFAOYSA-N
XLogP2.67
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

[2-(2-methoxyanilino)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7234623
[2-(4-methylanilino)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7570245
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7570249
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7570278
[2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
CID 27916891
[2-(4-acetylanilino)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7570282
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7570026
N-(2,4-dimethylphenyl)-2-[(3,4-dimethylphenyl)sulfonylamino]acetamide
CID 112996402
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 42969951
[2-(3,4-difluoroanilino)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7234598
2-(2-aminoethoxy)-N-(2-methyl-4-pyrrolidin-1-ylphenyl)acetamide
CID 79473039
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonylamino]acetate
CID 7954053

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate?
The IUPAC name of [2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate (CID 34525950) is [2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate.
What is the SMILES notation for [2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate?
The canonical SMILES for [2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate is Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2ccc(N3CCCC3)cc2C)cc1C.
What is the InChIKey of [2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate?
The InChIKey is IRSHHDBVTAKZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O5S/c1-16-6-8-20(13-17(16)2)32(29,30)24-14-23(28)31-15-22(27)25-21-9-7-19(12-18(21)3)26-10-4-5-11-26/h6-9,12-13,24H,4-5,10-11,14-15H2,1-3H3,(H,25,27).
What are the key properties of [2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate?
[2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate has a molecular weight of 459.57 g/mol, XLogP of 2.67, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate is sourced from PubChem (CID 34525950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).