[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate

C22H29N3O5S — CID 55400580

IUPAC[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate
SMILESCc1ccccc1N(CC(=O)OCC(=O)N(C)Cc1ccc(N(C)C)cc1)S(C)(=O)=O
InChIInChI=1S/C22H29N3O5S/c1-17-8-6-7-9-20(17)25(31(5,28)29)15-22(27)30-16-21(26)24(4)14-18-10-12-19(13-11-18)23(2)3/h6-13H,14-16H2,1-5H3
InChIKeyNWEBVIBWHSANAQ-UHFFFAOYSA-N
MW447.56 g/mol
LogP2.03
Rot. Bonds9

About [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate

[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate (PubChem CID 55400580) has the molecular formula C22H29N3O5S and a molecular weight of 447.56 g/mol. Its IUPAC name is [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate.

Molecular Properties

Compound Name[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate
PubChem CID55400580
Molecular FormulaC22H29N3O5S
Molecular Weight447.56 g/mol
Exact Mass447.18
IUPAC Name[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate
SMILESCc1ccccc1N(CC(=O)OCC(=O)N(C)Cc1ccc(N(C)C)cc1)S(C)(=O)=O
InChIInChI=1S/C22H29N3O5S/c1-17-8-6-7-9-20(17)25(31(5,28)29)15-22(27)30-16-21(26)24(4)14-18-10-12-19(13-11-18)23(2)3/h6-13H,14-16H2,1-5H3
InChIKeyNWEBVIBWHSANAQ-UHFFFAOYSA-N
XLogP2.03
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-[(2-methylbenzoyl)amino]acetate
CID 46607448
[2-(benzylamino)-2-oxoethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate
CID 8508416
N-benzyl-2-(2-methyl-N-methylsulfonylanilino)-N-phenylacetamide
CID 55358303
[2-(4-chloroanilino)-2-oxoethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate
CID 8508439
(2-bromophenyl)methyl 2-(2-methyl-N-methylsulfonylanilino)acetate
CID 55357626
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate
CID 8508262
[2-(3-methylanilino)-2-oxoethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate
CID 8508389
2-(2,5-dimethyl-N-methylsulfonylanilino)-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 92676378
2-O-[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56504869
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2,4,6-trimethylbenzoate
CID 8807876
[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate
CID 34802118
(3-fluoro-4-methoxyphenyl)methyl 2-(2-methyl-N-methylsulfonylanilino)acetate
CID 8508281

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate?
The IUPAC name of [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate (CID 55400580) is [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate.
What is the SMILES notation for [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate?
The canonical SMILES for [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate is Cc1ccccc1N(CC(=O)OCC(=O)N(C)Cc1ccc(N(C)C)cc1)S(C)(=O)=O.
What is the InChIKey of [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate?
The InChIKey is NWEBVIBWHSANAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O5S/c1-17-8-6-7-9-20(17)25(31(5,28)29)15-22(27)30-16-21(26)24(4)14-18-10-12-19(13-11-18)23(2)3/h6-13H,14-16H2,1-5H3.
What are the key properties of [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate?
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate has a molecular weight of 447.56 g/mol, XLogP of 2.03, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate is sourced from PubChem (CID 55400580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).