ethyl 4-[2-chloro-6-[[4-[(3S)-5-oxopyrrolidin-3-yl]phenyl]sulfonylamino]phenyl]piperazine-1-carboxylate

C23H27ClN4O5S — CID 42584197

IUPACethyl 4-[2-chloro-6-[[4-[(3S)-5-oxopyrrolidin-3-yl]phenyl]sulfonylamino]phenyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2c(Cl)cccc2NS(=O)(=O)c2ccc([C@H]3CNC(=O)C3)cc2)CC1
InChIInChI=1S/C23H27ClN4O5S/c1-2-33-23(30)28-12-10-27(11-13-28)22-19(24)4-3-5-20(22)26-34(31,32)18-8-6-16(7-9-18)17-14-21(29)25-15-17/h3-9,17,26H,2,10-15H2,1H3,(H,25,29)/t17-/m1/s1
InChIKeyGMBAQKTZFOYSAJ-QGZVFWFLSA-N
MW507.01 g/mol
LogP3.02
Rot. Bonds6

About ethyl 4-[2-chloro-6-[[4-[(3S)-5-oxopyrrolidin-3-yl]phenyl]sulfonylamino]phenyl]piperazine-1-carboxylate

ethyl 4-[2-chloro-6-[[4-[(3S)-5-oxopyrrolidin-3-yl]phenyl]sulfonylamino]phenyl]piperazine-1-carboxylate (PubChem CID 42584197) has the molecular formula C23H27ClN4O5S and a molecular weight of 507.01 g/mol. Its IUPAC name is ethyl 4-[2-chloro-6-[[4-[(3S)-5-oxopyrrolidin-3-yl]phenyl]sulfonylamino]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-chloro-6-[[4-[(3S)-5-oxopyrrolidin-3-yl]phenyl]sulfonylamino]phenyl]piperazine-1-carboxylate
PubChem CID42584197
Molecular FormulaC23H27ClN4O5S
Molecular Weight507.01 g/mol
Exact Mass506.14
IUPAC Nameethyl 4-[2-chloro-6-[[4-[(3S)-5-oxopyrrolidin-3-yl]phenyl]sulfonylamino]phenyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2c(Cl)cccc2NS(=O)(=O)c2ccc([C@H]3CNC(=O)C3)cc2)CC1
InChIInChI=1S/C23H27ClN4O5S/c1-2-33-23(30)28-12-10-27(11-13-28)22-19(24)4-3-5-20(22)26-34(31,32)18-8-6-16(7-9-18)17-14-21(29)25-15-17/h3-9,17,26H,2,10-15H2,1H3,(H,25,29)/t17-/m1/s1
InChIKeyGMBAQKTZFOYSAJ-QGZVFWFLSA-N
XLogP3.02
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.01
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-chloro-6-[[4-[(3S)-5-oxopyrrolidin-3-yl]phenyl]sulfonylamino]phenyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-chloro-6-[[4-[(3S)-5-oxopyrrolidin-3-yl]phenyl]sulfonylamino]phenyl]piperazine-1-carboxylate (CID 42584197) is ethyl 4-[2-chloro-6-[[4-[(3S)-5-oxopyrrolidin-3-yl]phenyl]sulfonylamino]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-chloro-6-[[4-[(3S)-5-oxopyrrolidin-3-yl]phenyl]sulfonylamino]phenyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-chloro-6-[[4-[(3S)-5-oxopyrrolidin-3-yl]phenyl]sulfonylamino]phenyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2c(Cl)cccc2NS(=O)(=O)c2ccc([C@H]3CNC(=O)C3)cc2)CC1.
What is the InChIKey of ethyl 4-[2-chloro-6-[[4-[(3S)-5-oxopyrrolidin-3-yl]phenyl]sulfonylamino]phenyl]piperazine-1-carboxylate?
The InChIKey is GMBAQKTZFOYSAJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H27ClN4O5S/c1-2-33-23(30)28-12-10-27(11-13-28)22-19(24)4-3-5-20(22)26-34(31,32)18-8-6-16(7-9-18)17-14-21(29)25-15-17/h3-9,17,26H,2,10-15H2,1H3,(H,25,29)/t17-/m1/s1.
What are the key properties of ethyl 4-[2-chloro-6-[[4-[(3S)-5-oxopyrrolidin-3-yl]phenyl]sulfonylamino]phenyl]piperazine-1-carboxylate?
ethyl 4-[2-chloro-6-[[4-[(3S)-5-oxopyrrolidin-3-yl]phenyl]sulfonylamino]phenyl]piperazine-1-carboxylate has a molecular weight of 507.01 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-chloro-6-[[4-[(3S)-5-oxopyrrolidin-3-yl]phenyl]sulfonylamino]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 42584197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).