ethyl 4-[3-chloro-4-(2-methoxy-2-oxoethoxy)phenyl]sulfonylpiperazine-1-carboxylate

C16H21ClN2O7S — CID 1090408

IUPACethyl 4-[3-chloro-4-(2-methoxy-2-oxoethoxy)phenyl]sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2ccc(OCC(=O)OC)c(Cl)c2)CC1
InChIInChI=1S/C16H21ClN2O7S/c1-3-25-16(21)18-6-8-19(9-7-18)27(22,23)12-4-5-14(13(17)10-12)26-11-15(20)24-2/h4-5,10H,3,6-9,11H2,1-2H3
InChIKeyDPCYMAKHZJTXGJ-UHFFFAOYSA-N
MW420.87 g/mol
LogP1.35
Rot. Bonds6

About ethyl 4-[3-chloro-4-(2-methoxy-2-oxoethoxy)phenyl]sulfonylpiperazine-1-carboxylate

ethyl 4-[3-chloro-4-(2-methoxy-2-oxoethoxy)phenyl]sulfonylpiperazine-1-carboxylate (PubChem CID 1090408) has the molecular formula C16H21ClN2O7S and a molecular weight of 420.87 g/mol. Its IUPAC name is ethyl 4-[3-chloro-4-(2-methoxy-2-oxoethoxy)phenyl]sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-chloro-4-(2-methoxy-2-oxoethoxy)phenyl]sulfonylpiperazine-1-carboxylate
PubChem CID1090408
Molecular FormulaC16H21ClN2O7S
Molecular Weight420.87 g/mol
Exact Mass420.08
IUPAC Nameethyl 4-[3-chloro-4-(2-methoxy-2-oxoethoxy)phenyl]sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2ccc(OCC(=O)OC)c(Cl)c2)CC1
InChIInChI=1S/C16H21ClN2O7S/c1-3-25-16(21)18-6-8-19(9-7-18)27(22,23)12-4-5-14(13(17)10-12)26-11-15(20)24-2/h4-5,10H,3,6-9,11H2,1-2H3
InChIKeyDPCYMAKHZJTXGJ-UHFFFAOYSA-N
XLogP1.35
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.87
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[3-chloro-4-(2-methoxy-2-oxoethoxy)phenyl]sulfonylpiperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 4-{[4-(2-methoxy-2-oxoethoxy)phenyl]sulfonyl}-1-piperazinecarboxylate
CID 1082993
Ethyl 4-[(2,3-dichloro-4-methoxyphenyl)sulfonyl]piperazinecarboxylate
CID 1085675
Methyl (2-chloro-4-{[(2-methoxyethyl)amino]sulfonyl}phenoxy)acetate
CID 2207174
3-chloro-N-cyclohexyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzenesulfonamide
CID 2964001
2-[2-Chloro-4-(morpholine-4-sulfonyl)-phenoxy]-1-pyrrolidin-1-yl-ethanone
CID 6493060
Methyl 1-[2-(2-chloro-4-morpholin-4-ylsulfonylphenoxy)acetyl]piperidine-4-carboxylate
CID 3369754
Ethyl 4-[(2,5-dichloro-4-methoxyphenyl)sulfonyl]piperazine-1-carboxylate
CID 1260943
Ethyl 4-[(3-chloro-4-methoxyphenyl)sulfonyl]-1-piperazinecarboxylate
CID 1254764
3-chloro-4-methoxy-N-methyl-N-[2-oxo-2-(piperidin-1-yl)ethyl]benzenesulfonamide
CID 1259940
3-chloro-4-methoxy-N-methyl-N-[2-(morpholin-4-yl)-2-oxoethyl]benzenesulfonamide
CID 1259942
3-chloro-4-methoxy-N-methyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 1259944
2-[2-Chloro-4-(piperidine-1-sulfonyl)-phenoxy]-1-pyrrolidin-1-yl-ethanone
CID 2988234

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-chloro-4-(2-methoxy-2-oxoethoxy)phenyl]sulfonylpiperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-chloro-4-(2-methoxy-2-oxoethoxy)phenyl]sulfonylpiperazine-1-carboxylate (CID 1090408) is ethyl 4-[3-chloro-4-(2-methoxy-2-oxoethoxy)phenyl]sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-chloro-4-(2-methoxy-2-oxoethoxy)phenyl]sulfonylpiperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-chloro-4-(2-methoxy-2-oxoethoxy)phenyl]sulfonylpiperazine-1-carboxylate is CCOC(=O)N1CCN(S(=O)(=O)c2ccc(OCC(=O)OC)c(Cl)c2)CC1.
What is the InChIKey of ethyl 4-[3-chloro-4-(2-methoxy-2-oxoethoxy)phenyl]sulfonylpiperazine-1-carboxylate?
The InChIKey is DPCYMAKHZJTXGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O7S/c1-3-25-16(21)18-6-8-19(9-7-18)27(22,23)12-4-5-14(13(17)10-12)26-11-15(20)24-2/h4-5,10H,3,6-9,11H2,1-2H3.
What are the key properties of ethyl 4-[3-chloro-4-(2-methoxy-2-oxoethoxy)phenyl]sulfonylpiperazine-1-carboxylate?
ethyl 4-[3-chloro-4-(2-methoxy-2-oxoethoxy)phenyl]sulfonylpiperazine-1-carboxylate has a molecular weight of 420.87 g/mol, XLogP of 1.35, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-chloro-4-(2-methoxy-2-oxoethoxy)phenyl]sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 1090408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).