ethyl 2-[4-(4-acetamido-3-chlorophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenyl)-6-methylpyrimidine-5-carboxylate

C27H30ClN5O6S — CID 162663963

IUPACethyl 2-[4-(4-acetamido-3-chlorophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenyl)-6-methylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(N2CCN(S(=O)(=O)c3ccc(NC(C)=O)c(Cl)c3)CC2)nc1-c1ccc(OC)cc1
InChIInChI=1S/C27H30ClN5O6S/c1-5-39-26(35)24-17(2)29-27(31-25(24)19-6-8-20(38-4)9-7-19)32-12-14-33(15-13-32)40(36,37)21-10-11-23(22(28)16-21)30-18(3)34/h6-11,16H,5,12-15H2,1-4H3,(H,30,34)
InChIKeyUEILVRMESRWYEE-UHFFFAOYSA-N
MW588.09 g/mol
LogP3.76
Rot. Bonds8

About ethyl 2-[4-(4-acetamido-3-chlorophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenyl)-6-methylpyrimidine-5-carboxylate

ethyl 2-[4-(4-acetamido-3-chlorophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenyl)-6-methylpyrimidine-5-carboxylate (PubChem CID 162663963) has the molecular formula C27H30ClN5O6S and a molecular weight of 588.09 g/mol. Its IUPAC name is ethyl 2-[4-(4-acetamido-3-chlorophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenyl)-6-methylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-(4-acetamido-3-chlorophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenyl)-6-methylpyrimidine-5-carboxylate
PubChem CID162663963
Molecular FormulaC27H30ClN5O6S
Molecular Weight588.09 g/mol
Exact Mass587.16
IUPAC Nameethyl 2-[4-(4-acetamido-3-chlorophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenyl)-6-methylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(N2CCN(S(=O)(=O)c3ccc(NC(C)=O)c(Cl)c3)CC2)nc1-c1ccc(OC)cc1
InChIInChI=1S/C27H30ClN5O6S/c1-5-39-26(35)24-17(2)29-27(31-25(24)19-6-8-20(38-4)9-7-19)32-12-14-33(15-13-32)40(36,37)21-10-11-23(22(28)16-21)30-18(3)34/h6-11,16H,5,12-15H2,1-4H3,(H,30,34)
InChIKeyUEILVRMESRWYEE-UHFFFAOYSA-N
XLogP3.76
TPSA131.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.09
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[4-(4-acetamido-3-chlorophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenyl)-6-methylpyrimidine-5-carboxylate with MolForge

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Related Compounds

CID 162643018
CID 162643018
CID 162646175
CID 162646175
CID 162646930
CID 162646930
CID 162649312
CID 162649312
CID 162650913
CID 162650913
CID 162651082
CID 162651082
CID 162652948
CID 162652948
CID 162655203
CID 162655203
CID 162657787
CID 162657787
CID 162660033
CID 162660033
CID 162661901
CID 162661901
CID 162662189
CID 162662189

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(4-acetamido-3-chlorophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenyl)-6-methylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[4-(4-acetamido-3-chlorophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenyl)-6-methylpyrimidine-5-carboxylate (CID 162663963) is ethyl 2-[4-(4-acetamido-3-chlorophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenyl)-6-methylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[4-(4-acetamido-3-chlorophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenyl)-6-methylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[4-(4-acetamido-3-chlorophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenyl)-6-methylpyrimidine-5-carboxylate is CCOC(=O)c1c(C)nc(N2CCN(S(=O)(=O)c3ccc(NC(C)=O)c(Cl)c3)CC2)nc1-c1ccc(OC)cc1.
What is the InChIKey of ethyl 2-[4-(4-acetamido-3-chlorophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenyl)-6-methylpyrimidine-5-carboxylate?
The InChIKey is UEILVRMESRWYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN5O6S/c1-5-39-26(35)24-17(2)29-27(31-25(24)19-6-8-20(38-4)9-7-19)32-12-14-33(15-13-32)40(36,37)21-10-11-23(22(28)16-21)30-18(3)34/h6-11,16H,5,12-15H2,1-4H3,(H,30,34).
What are the key properties of ethyl 2-[4-(4-acetamido-3-chlorophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenyl)-6-methylpyrimidine-5-carboxylate?
ethyl 2-[4-(4-acetamido-3-chlorophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenyl)-6-methylpyrimidine-5-carboxylate has a molecular weight of 588.09 g/mol, XLogP of 3.76, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(4-acetamido-3-chlorophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenyl)-6-methylpyrimidine-5-carboxylate is sourced from PubChem (CID 162663963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).