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

C28H32ClN5O7S — CID 162672192

IUPACethyl 2-[4-(4-acetamido-3-chlorophenyl)sulfonylpiperazin-1-yl]-4-(3,4-dimethoxyphenyl)-6-methylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(N2CCN(S(=O)(=O)c3ccc(NC(C)=O)c(Cl)c3)CC2)nc1-c1ccc(OC)c(OC)c1
InChIInChI=1S/C28H32ClN5O7S/c1-6-41-27(36)25-17(2)30-28(32-26(25)19-7-10-23(39-4)24(15-19)40-5)33-11-13-34(14-12-33)42(37,38)20-8-9-22(21(29)16-20)31-18(3)35/h7-10,15-16H,6,11-14H2,1-5H3,(H,31,35)
InChIKeyIBSHITWLGHMGMC-UHFFFAOYSA-N
MW618.11 g/mol
LogP3.77
Rot. Bonds9

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

ethyl 2-[4-(4-acetamido-3-chlorophenyl)sulfonylpiperazin-1-yl]-4-(3,4-dimethoxyphenyl)-6-methylpyrimidine-5-carboxylate (PubChem CID 162672192) has the molecular formula C28H32ClN5O7S and a molecular weight of 618.11 g/mol. Its IUPAC name is ethyl 2-[4-(4-acetamido-3-chlorophenyl)sulfonylpiperazin-1-yl]-4-(3,4-dimethoxyphenyl)-6-methylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-(4-acetamido-3-chlorophenyl)sulfonylpiperazin-1-yl]-4-(3,4-dimethoxyphenyl)-6-methylpyrimidine-5-carboxylate
PubChem CID162672192
Molecular FormulaC28H32ClN5O7S
Molecular Weight618.11 g/mol
Exact Mass617.17
IUPAC Nameethyl 2-[4-(4-acetamido-3-chlorophenyl)sulfonylpiperazin-1-yl]-4-(3,4-dimethoxyphenyl)-6-methylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(N2CCN(S(=O)(=O)c3ccc(NC(C)=O)c(Cl)c3)CC2)nc1-c1ccc(OC)c(OC)c1
InChIInChI=1S/C28H32ClN5O7S/c1-6-41-27(36)25-17(2)30-28(32-26(25)19-7-10-23(39-4)24(15-19)40-5)33-11-13-34(14-12-33)42(37,38)20-8-9-22(21(29)16-20)31-18(3)35/h7-10,15-16H,6,11-14H2,1-5H3,(H,31,35)
InChIKeyIBSHITWLGHMGMC-UHFFFAOYSA-N
XLogP3.77
TPSA140.26 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.11
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(4-acetamido-3-chlorophenyl)sulfonylpiperazin-1-yl]-4-(3,4-dimethoxyphenyl)-6-methylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[4-(4-acetamido-3-chlorophenyl)sulfonylpiperazin-1-yl]-4-(3,4-dimethoxyphenyl)-6-methylpyrimidine-5-carboxylate (CID 162672192) is ethyl 2-[4-(4-acetamido-3-chlorophenyl)sulfonylpiperazin-1-yl]-4-(3,4-dimethoxyphenyl)-6-methylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[4-(4-acetamido-3-chlorophenyl)sulfonylpiperazin-1-yl]-4-(3,4-dimethoxyphenyl)-6-methylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[4-(4-acetamido-3-chlorophenyl)sulfonylpiperazin-1-yl]-4-(3,4-dimethoxyphenyl)-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)c(OC)c1.
What is the InChIKey of ethyl 2-[4-(4-acetamido-3-chlorophenyl)sulfonylpiperazin-1-yl]-4-(3,4-dimethoxyphenyl)-6-methylpyrimidine-5-carboxylate?
The InChIKey is IBSHITWLGHMGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN5O7S/c1-6-41-27(36)25-17(2)30-28(32-26(25)19-7-10-23(39-4)24(15-19)40-5)33-11-13-34(14-12-33)42(37,38)20-8-9-22(21(29)16-20)31-18(3)35/h7-10,15-16H,6,11-14H2,1-5H3,(H,31,35).
What are the key properties of ethyl 2-[4-(4-acetamido-3-chlorophenyl)sulfonylpiperazin-1-yl]-4-(3,4-dimethoxyphenyl)-6-methylpyrimidine-5-carboxylate?
ethyl 2-[4-(4-acetamido-3-chlorophenyl)sulfonylpiperazin-1-yl]-4-(3,4-dimethoxyphenyl)-6-methylpyrimidine-5-carboxylate has a molecular weight of 618.11 g/mol, XLogP of 3.77, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(4-acetamido-3-chlorophenyl)sulfonylpiperazin-1-yl]-4-(3,4-dimethoxyphenyl)-6-methylpyrimidine-5-carboxylate is sourced from PubChem (CID 162672192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).