ethyl 4-[3-[2-chloro-5-(dimethylsulfamoyl)anilino]-3-oxopropyl]piperazine-1-carboxylate

C18H27ClN4O5S — CID 27154139

IUPACethyl 4-[3-[2-chloro-5-(dimethylsulfamoyl)anilino]-3-oxopropyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2Cl)CC1
InChIInChI=1S/C18H27ClN4O5S/c1-4-28-18(25)23-11-9-22(10-12-23)8-7-17(24)20-16-13-14(5-6-15(16)19)29(26,27)21(2)3/h5-6,13H,4,7-12H2,1-3H3,(H,20,24)
InChIKeyIIPMQUQDHSDZJW-UHFFFAOYSA-N
MW446.96 g/mol
LogP1.69
Rot. Bonds7

About ethyl 4-[3-[2-chloro-5-(dimethylsulfamoyl)anilino]-3-oxopropyl]piperazine-1-carboxylate

ethyl 4-[3-[2-chloro-5-(dimethylsulfamoyl)anilino]-3-oxopropyl]piperazine-1-carboxylate (PubChem CID 27154139) has the molecular formula C18H27ClN4O5S and a molecular weight of 446.96 g/mol. Its IUPAC name is ethyl 4-[3-[2-chloro-5-(dimethylsulfamoyl)anilino]-3-oxopropyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[2-chloro-5-(dimethylsulfamoyl)anilino]-3-oxopropyl]piperazine-1-carboxylate
PubChem CID27154139
Molecular FormulaC18H27ClN4O5S
Molecular Weight446.96 g/mol
Exact Mass446.14
IUPAC Nameethyl 4-[3-[2-chloro-5-(dimethylsulfamoyl)anilino]-3-oxopropyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2Cl)CC1
InChIInChI=1S/C18H27ClN4O5S/c1-4-28-18(25)23-11-9-22(10-12-23)8-7-17(24)20-16-13-14(5-6-15(16)19)29(26,27)21(2)3/h5-6,13H,4,7-12H2,1-3H3,(H,20,24)
InChIKeyIIPMQUQDHSDZJW-UHFFFAOYSA-N
XLogP1.69
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.96
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[2-[2-(dimethylamino)-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]piperazine-1-carboxylate
CID 39975363
N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-pyrrolidin-1-ylacetamide
CID 4072184
ethyl 4-[3-(2,3-dichloroanilino)-3-oxopropyl]piperazine-1-carboxylate
CID 109029198
methyl 1-[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]piperidine-4-carboxylate
CID 8742574
[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]-propan-2-ylazanium
CID 8867441
2-(4-benzyl-1,4-diazepan-1-yl)-N-[2-chloro-5-(dimethylsulfamoyl)phenyl]acetamide
CID 16618242
[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-methoxyacetate
CID 3985158
tert-butyl-[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]azanium
CID 8904455
N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-3-(N-methylanilino)propanamide
CID 51170623
ethyl 4-[3-(2,5-dimethylanilino)-3-oxopropyl]piperazine-1-carboxylate;oxalic acid
CID 171154401
N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-[(3R)-3-methylpiperidin-1-yl]acetamide
CID 7746228
ethyl 4-[3-(2-methylsulfanylanilino)-3-oxopropyl]piperazine-1-carboxylate
CID 24588656

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[2-chloro-5-(dimethylsulfamoyl)anilino]-3-oxopropyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-[2-chloro-5-(dimethylsulfamoyl)anilino]-3-oxopropyl]piperazine-1-carboxylate (CID 27154139) is ethyl 4-[3-[2-chloro-5-(dimethylsulfamoyl)anilino]-3-oxopropyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-[2-chloro-5-(dimethylsulfamoyl)anilino]-3-oxopropyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-[2-chloro-5-(dimethylsulfamoyl)anilino]-3-oxopropyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(CCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2Cl)CC1.
What is the InChIKey of ethyl 4-[3-[2-chloro-5-(dimethylsulfamoyl)anilino]-3-oxopropyl]piperazine-1-carboxylate?
The InChIKey is IIPMQUQDHSDZJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN4O5S/c1-4-28-18(25)23-11-9-22(10-12-23)8-7-17(24)20-16-13-14(5-6-15(16)19)29(26,27)21(2)3/h5-6,13H,4,7-12H2,1-3H3,(H,20,24).
What are the key properties of ethyl 4-[3-[2-chloro-5-(dimethylsulfamoyl)anilino]-3-oxopropyl]piperazine-1-carboxylate?
ethyl 4-[3-[2-chloro-5-(dimethylsulfamoyl)anilino]-3-oxopropyl]piperazine-1-carboxylate has a molecular weight of 446.96 g/mol, XLogP of 1.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[2-chloro-5-(dimethylsulfamoyl)anilino]-3-oxopropyl]piperazine-1-carboxylate is sourced from PubChem (CID 27154139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).