4-[4-(2-methoxy-3-pyridinyl)phenyl]sulfonyl-N-methyl-1-(4-phenylphenyl)sulfonylpiperazine-2-carboxamide

C30H30N4O6S2 — CID 162650723

IUPAC4-[4-(2-methoxy-3-pyridinyl)phenyl]sulfonyl-N-methyl-1-(4-phenylphenyl)sulfonylpiperazine-2-carboxamide
SMILESCNC(=O)C1CN(S(=O)(=O)c2ccc(-c3cccnc3OC)cc2)CCN1S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C30H30N4O6S2/c1-31-29(35)28-21-33(41(36,37)25-16-12-24(13-17-25)27-9-6-18-32-30(27)40-2)19-20-34(28)42(38,39)26-14-10-23(11-15-26)22-7-4-3-5-8-22/h3-18,28H,19-21H2,1-2H3,(H,31,35)
InChIKeyAEUBNDCMJQJVBT-UHFFFAOYSA-N
MW606.73 g/mol
LogP3.23
Rot. Bonds8

About 4-[4-(2-methoxy-3-pyridinyl)phenyl]sulfonyl-N-methyl-1-(4-phenylphenyl)sulfonylpiperazine-2-carboxamide

4-[4-(2-methoxy-3-pyridinyl)phenyl]sulfonyl-N-methyl-1-(4-phenylphenyl)sulfonylpiperazine-2-carboxamide (PubChem CID 162650723) has the molecular formula C30H30N4O6S2 and a molecular weight of 606.73 g/mol. Its IUPAC name is 4-[4-(2-methoxy-3-pyridinyl)phenyl]sulfonyl-N-methyl-1-(4-phenylphenyl)sulfonylpiperazine-2-carboxamide.

Molecular Properties

Compound Name4-[4-(2-methoxy-3-pyridinyl)phenyl]sulfonyl-N-methyl-1-(4-phenylphenyl)sulfonylpiperazine-2-carboxamide
PubChem CID162650723
Molecular FormulaC30H30N4O6S2
Molecular Weight606.73 g/mol
Exact Mass606.16
IUPAC Name4-[4-(2-methoxy-3-pyridinyl)phenyl]sulfonyl-N-methyl-1-(4-phenylphenyl)sulfonylpiperazine-2-carboxamide
SMILESCNC(=O)C1CN(S(=O)(=O)c2ccc(-c3cccnc3OC)cc2)CCN1S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C30H30N4O6S2/c1-31-29(35)28-21-33(41(36,37)25-16-12-24(13-17-25)27-9-6-18-32-30(27)40-2)19-20-34(28)42(38,39)26-14-10-23(11-15-26)22-7-4-3-5-8-22/h3-18,28H,19-21H2,1-2H3,(H,31,35)
InChIKeyAEUBNDCMJQJVBT-UHFFFAOYSA-N
XLogP3.23
TPSA125.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.73
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-methoxy-3-pyridinyl)phenyl]sulfonyl-N-methyl-1-(4-phenylphenyl)sulfonylpiperazine-2-carboxamide?
The IUPAC name of 4-[4-(2-methoxy-3-pyridinyl)phenyl]sulfonyl-N-methyl-1-(4-phenylphenyl)sulfonylpiperazine-2-carboxamide (CID 162650723) is 4-[4-(2-methoxy-3-pyridinyl)phenyl]sulfonyl-N-methyl-1-(4-phenylphenyl)sulfonylpiperazine-2-carboxamide.
What is the SMILES notation for 4-[4-(2-methoxy-3-pyridinyl)phenyl]sulfonyl-N-methyl-1-(4-phenylphenyl)sulfonylpiperazine-2-carboxamide?
The canonical SMILES for 4-[4-(2-methoxy-3-pyridinyl)phenyl]sulfonyl-N-methyl-1-(4-phenylphenyl)sulfonylpiperazine-2-carboxamide is CNC(=O)C1CN(S(=O)(=O)c2ccc(-c3cccnc3OC)cc2)CCN1S(=O)(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 4-[4-(2-methoxy-3-pyridinyl)phenyl]sulfonyl-N-methyl-1-(4-phenylphenyl)sulfonylpiperazine-2-carboxamide?
The InChIKey is AEUBNDCMJQJVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O6S2/c1-31-29(35)28-21-33(41(36,37)25-16-12-24(13-17-25)27-9-6-18-32-30(27)40-2)19-20-34(28)42(38,39)26-14-10-23(11-15-26)22-7-4-3-5-8-22/h3-18,28H,19-21H2,1-2H3,(H,31,35).
What are the key properties of 4-[4-(2-methoxy-3-pyridinyl)phenyl]sulfonyl-N-methyl-1-(4-phenylphenyl)sulfonylpiperazine-2-carboxamide?
4-[4-(2-methoxy-3-pyridinyl)phenyl]sulfonyl-N-methyl-1-(4-phenylphenyl)sulfonylpiperazine-2-carboxamide has a molecular weight of 606.73 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-methoxy-3-pyridinyl)phenyl]sulfonyl-N-methyl-1-(4-phenylphenyl)sulfonylpiperazine-2-carboxamide is sourced from PubChem (CID 162650723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).