ethyl 4-[2-[2-(dimethylamino)-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]piperazine-1-carboxylate

C19H31N5O5S — CID 39975363

IUPACethyl 4-[2-[2-(dimethylamino)-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2N(C)C)CC1
InChIInChI=1S/C19H31N5O5S/c1-6-29-19(26)24-11-9-23(10-12-24)14-18(25)20-16-13-15(30(27,28)22(4)5)7-8-17(16)21(2)3/h7-8,13H,6,9-12,14H2,1-5H3,(H,20,25)
InChIKeyALVGDYBOXRIZDZ-UHFFFAOYSA-N
MW441.55 g/mol
LogP0.72
Rot. Bonds7

About ethyl 4-[2-[2-(dimethylamino)-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]piperazine-1-carboxylate

ethyl 4-[2-[2-(dimethylamino)-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]piperazine-1-carboxylate (PubChem CID 39975363) has the molecular formula C19H31N5O5S and a molecular weight of 441.55 g/mol. Its IUPAC name is ethyl 4-[2-[2-(dimethylamino)-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[2-(dimethylamino)-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]piperazine-1-carboxylate
PubChem CID39975363
Molecular FormulaC19H31N5O5S
Molecular Weight441.55 g/mol
Exact Mass441.20
IUPAC Nameethyl 4-[2-[2-(dimethylamino)-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2N(C)C)CC1
InChIInChI=1S/C19H31N5O5S/c1-6-29-19(26)24-11-9-23(10-12-24)14-18(25)20-16-13-15(30(27,28)22(4)5)7-8-17(16)21(2)3/h7-8,13H,6,9-12,14H2,1-5H3,(H,20,25)
InChIKeyALVGDYBOXRIZDZ-UHFFFAOYSA-N
XLogP0.72
TPSA102.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-[3-[2-chloro-5-(dimethylsulfamoyl)anilino]-3-oxopropyl]piperazine-1-carboxylate
CID 27154139
ethyl 2-[2-[2-(dimethylamino)-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]sulfanylacetate
CID 9286924
N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-pyrrolidin-1-ylacetamide
CID 4072184
2-(4-acetylpiperazin-1-yl)-N-[5-(diethylsulfamoyl)-2-methylphenyl]acetamide
CID 8904414
ethyl 4-[4-(dimethylsulfamoyl)benzoyl]piperazine-1-carboxylate
CID 3308115
methyl 3-[2-[2-(dimethylamino)-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]sulfanylpropanoate
CID 9344465
N-[2-(dimethylamino)-5-(dimethylsulfamoyl)phenyl]-4-(methylamino)butanamide
CID 119689771
N-[2-(dimethylamino)-5-(dimethylsulfamoyl)phenyl]cyclopropanecarboxamide
CID 78796735
methyl 1-[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]piperidine-4-carboxylate
CID 8742574
2-(4-bromophenyl)sulfanyl-N-[2-(dimethylamino)-5-(dimethylsulfamoyl)phenyl]acetamide
CID 25343529
3-amino-N-[2-(dimethylamino)-5-(dimethylsulfamoyl)phenyl]-3-phenylpropanamide
CID 119949036
N-[2-(dimethylamino)-5-(dimethylsulfamoyl)phenyl]-3-(2,4-dimethylphenyl)propanamide
CID 33080098

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[2-(dimethylamino)-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[2-(dimethylamino)-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]piperazine-1-carboxylate (CID 39975363) is ethyl 4-[2-[2-(dimethylamino)-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[2-(dimethylamino)-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[2-(dimethylamino)-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2N(C)C)CC1.
What is the InChIKey of ethyl 4-[2-[2-(dimethylamino)-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]piperazine-1-carboxylate?
The InChIKey is ALVGDYBOXRIZDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O5S/c1-6-29-19(26)24-11-9-23(10-12-24)14-18(25)20-16-13-15(30(27,28)22(4)5)7-8-17(16)21(2)3/h7-8,13H,6,9-12,14H2,1-5H3,(H,20,25).
What are the key properties of ethyl 4-[2-[2-(dimethylamino)-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]piperazine-1-carboxylate?
ethyl 4-[2-[2-(dimethylamino)-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]piperazine-1-carboxylate has a molecular weight of 441.55 g/mol, XLogP of 0.72, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[2-(dimethylamino)-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]piperazine-1-carboxylate is sourced from PubChem (CID 39975363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).