ethyl 4-[2-chloro-6-[(2-methoxy-4-methylsulfanylbenzoyl)amino]phenyl]piperazine-1-carboxylate

C22H26ClN3O4S — CID 5312100

IUPACethyl 4-[2-chloro-6-[(2-methoxy-4-methylsulfanylbenzoyl)amino]phenyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2c(Cl)cccc2NC(=O)c2ccc(SC)cc2OC)CC1
InChIInChI=1S/C22H26ClN3O4S/c1-4-30-22(28)26-12-10-25(11-13-26)20-17(23)6-5-7-18(20)24-21(27)16-9-8-15(31-3)14-19(16)29-2/h5-9,14H,4,10-13H2,1-3H3,(H,24,27)
InChIKeyKQQOTGQJVZMDDK-UHFFFAOYSA-N
MW463.99 g/mol
LogP4.60
Rot. Bonds6

About ethyl 4-[2-chloro-6-[(2-methoxy-4-methylsulfanylbenzoyl)amino]phenyl]piperazine-1-carboxylate

ethyl 4-[2-chloro-6-[(2-methoxy-4-methylsulfanylbenzoyl)amino]phenyl]piperazine-1-carboxylate (PubChem CID 5312100) has the molecular formula C22H26ClN3O4S and a molecular weight of 463.99 g/mol. Its IUPAC name is ethyl 4-[2-chloro-6-[(2-methoxy-4-methylsulfanylbenzoyl)amino]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-chloro-6-[(2-methoxy-4-methylsulfanylbenzoyl)amino]phenyl]piperazine-1-carboxylate
PubChem CID5312100
Molecular FormulaC22H26ClN3O4S
Molecular Weight463.99 g/mol
Exact Mass463.13
IUPAC Nameethyl 4-[2-chloro-6-[(2-methoxy-4-methylsulfanylbenzoyl)amino]phenyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2c(Cl)cccc2NC(=O)c2ccc(SC)cc2OC)CC1
InChIInChI=1S/C22H26ClN3O4S/c1-4-30-22(28)26-12-10-25(11-13-26)20-17(23)6-5-7-18(20)24-21(27)16-9-8-15(31-3)14-19(16)29-2/h5-9,14H,4,10-13H2,1-3H3,(H,24,27)
InChIKeyKQQOTGQJVZMDDK-UHFFFAOYSA-N
XLogP4.60
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.99
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[2-chloro-6-[(2-methoxy-4-methylsulfanylbenzoyl)amino]phenyl]piperazine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[2-[(2-methoxy-4-methylsulfanylbenzoyl)amino]benzoyl]piperazine-1-carboxylate
CID 17311858
N-(3-chloro-2-piperidin-1-ylphenyl)-2,4-dimethoxybenzamide
CID 17274353
N-[2-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-3-methoxynaphthalene-2-carboxamide
CID 17177063
N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-2-methoxybenzamide
CID 17066211
dimethyl (E)-2-[3-chloro-2-(4-ethoxycarbonylpiperazin-1-yl)anilino]but-2-enedioate
CID 168568407
N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-3-methoxynaphthalene-2-carboxamide
CID 17066196
5-chloro-N-(3-chloro-2-pyrrolidin-1-ylphenyl)-2-methoxybenzamide
CID 3967423
N-[2-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-5-bromo-2-methoxy-3-methylbenzamide
CID 17177028
ethyl 4-[2-chloro-6-[(3-chloro-2-hydroxypropyl)amino]phenyl]piperazine-1-carboxylate
CID 168639349
ethyl 4-[6-[(2-chlorophenyl)carbamoyl]pyrimidin-4-yl]piperazine-1-carboxylate
CID 109352823
N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3,4-dimethoxybenzamide
CID 5021302
N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-2-methoxybenzamide
CID 17091633

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-chloro-6-[(2-methoxy-4-methylsulfanylbenzoyl)amino]phenyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-chloro-6-[(2-methoxy-4-methylsulfanylbenzoyl)amino]phenyl]piperazine-1-carboxylate (CID 5312100) is ethyl 4-[2-chloro-6-[(2-methoxy-4-methylsulfanylbenzoyl)amino]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-chloro-6-[(2-methoxy-4-methylsulfanylbenzoyl)amino]phenyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-chloro-6-[(2-methoxy-4-methylsulfanylbenzoyl)amino]phenyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2c(Cl)cccc2NC(=O)c2ccc(SC)cc2OC)CC1.
What is the InChIKey of ethyl 4-[2-chloro-6-[(2-methoxy-4-methylsulfanylbenzoyl)amino]phenyl]piperazine-1-carboxylate?
The InChIKey is KQQOTGQJVZMDDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O4S/c1-4-30-22(28)26-12-10-25(11-13-26)20-17(23)6-5-7-18(20)24-21(27)16-9-8-15(31-3)14-19(16)29-2/h5-9,14H,4,10-13H2,1-3H3,(H,24,27).
What are the key properties of ethyl 4-[2-chloro-6-[(2-methoxy-4-methylsulfanylbenzoyl)amino]phenyl]piperazine-1-carboxylate?
ethyl 4-[2-chloro-6-[(2-methoxy-4-methylsulfanylbenzoyl)amino]phenyl]piperazine-1-carboxylate has a molecular weight of 463.99 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-chloro-6-[(2-methoxy-4-methylsulfanylbenzoyl)amino]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 5312100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).