methyl 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate

C18H23N3O4S — CID 22551964

IUPACmethyl 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)N2CCN(c3cc(C)ccc3C)CC2)c[nH]1
InChIInChI=1S/C18H23N3O4S/c1-13-4-5-14(2)17(10-13)20-6-8-21(9-7-20)26(23,24)15-11-16(19-12-15)18(22)25-3/h4-5,10-12,19H,6-9H2,1-3H3
InChIKeyDGLIPMVYQBOXOY-UHFFFAOYSA-N
MW377.47 g/mol
LogP1.93
Rot. Bonds4

About methyl 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate

methyl 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate (PubChem CID 22551964) has the molecular formula C18H23N3O4S and a molecular weight of 377.47 g/mol. Its IUPAC name is methyl 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate
PubChem CID22551964
Molecular FormulaC18H23N3O4S
Molecular Weight377.47 g/mol
Exact Mass377.14
IUPAC Namemethyl 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)N2CCN(c3cc(C)ccc3C)CC2)c[nH]1
InChIInChI=1S/C18H23N3O4S/c1-13-4-5-14(2)17(10-13)20-6-8-21(9-7-20)26(23,24)15-11-16(19-12-15)18(22)25-3/h4-5,10-12,19H,6-9H2,1-3H3
InChIKeyDGLIPMVYQBOXOY-UHFFFAOYSA-N
XLogP1.93
TPSA82.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate (CID 22551964) is methyl 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate is COC(=O)c1cc(S(=O)(=O)N2CCN(c3cc(C)ccc3C)CC2)c[nH]1.
What is the InChIKey of methyl 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate?
The InChIKey is DGLIPMVYQBOXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4S/c1-13-4-5-14(2)17(10-13)20-6-8-21(9-7-20)26(23,24)15-11-16(19-12-15)18(22)25-3/h4-5,10-12,19H,6-9H2,1-3H3.
What are the key properties of methyl 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate?
methyl 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate has a molecular weight of 377.47 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 22551964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).