1-methyl-4-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]sulfonylpyrrole-2-carboxamide

C19H26N4O5S2 — CID 24563839

IUPAC1-methyl-4-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]sulfonylpyrrole-2-carboxamide
SMILESCc1cc(C)c(S(=O)(=O)N2CCN(S(=O)(=O)c3cc(C(N)=O)n(C)c3)CC2)c(C)c1
InChIInChI=1S/C19H26N4O5S2/c1-13-9-14(2)18(15(3)10-13)30(27,28)23-7-5-22(6-8-23)29(25,26)16-11-17(19(20)24)21(4)12-16/h9-12H,5-8H2,1-4H3,(H2,20,24)
InChIKeyQVAXANVWYJJTRB-UHFFFAOYSA-N
MW454.57 g/mol
LogP0.74
Rot. Bonds5

About 1-methyl-4-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]sulfonylpyrrole-2-carboxamide

1-methyl-4-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]sulfonylpyrrole-2-carboxamide (PubChem CID 24563839) has the molecular formula C19H26N4O5S2 and a molecular weight of 454.57 g/mol. Its IUPAC name is 1-methyl-4-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]sulfonylpyrrole-2-carboxamide.

Molecular Properties

Compound Name1-methyl-4-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]sulfonylpyrrole-2-carboxamide
PubChem CID24563839
Molecular FormulaC19H26N4O5S2
Molecular Weight454.57 g/mol
Exact Mass454.13
IUPAC Name1-methyl-4-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]sulfonylpyrrole-2-carboxamide
SMILESCc1cc(C)c(S(=O)(=O)N2CCN(S(=O)(=O)c3cc(C(N)=O)n(C)c3)CC2)c(C)c1
InChIInChI=1S/C19H26N4O5S2/c1-13-9-14(2)18(15(3)10-13)30(27,28)23-7-5-22(6-8-23)29(25,26)16-11-17(19(20)24)21(4)12-16/h9-12H,5-8H2,1-4H3,(H2,20,24)
InChIKeyQVAXANVWYJJTRB-UHFFFAOYSA-N
XLogP0.74
TPSA122.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]sulfonylpyrrole-2-carboxamide?
The IUPAC name of 1-methyl-4-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]sulfonylpyrrole-2-carboxamide (CID 24563839) is 1-methyl-4-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]sulfonylpyrrole-2-carboxamide.
What is the SMILES notation for 1-methyl-4-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]sulfonylpyrrole-2-carboxamide?
The canonical SMILES for 1-methyl-4-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]sulfonylpyrrole-2-carboxamide is Cc1cc(C)c(S(=O)(=O)N2CCN(S(=O)(=O)c3cc(C(N)=O)n(C)c3)CC2)c(C)c1.
What is the InChIKey of 1-methyl-4-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]sulfonylpyrrole-2-carboxamide?
The InChIKey is QVAXANVWYJJTRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O5S2/c1-13-9-14(2)18(15(3)10-13)30(27,28)23-7-5-22(6-8-23)29(25,26)16-11-17(19(20)24)21(4)12-16/h9-12H,5-8H2,1-4H3,(H2,20,24).
What are the key properties of 1-methyl-4-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]sulfonylpyrrole-2-carboxamide?
1-methyl-4-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]sulfonylpyrrole-2-carboxamide has a molecular weight of 454.57 g/mol, XLogP of 0.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]sulfonylpyrrole-2-carboxamide is sourced from PubChem (CID 24563839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).