[4-(thiophene-2-carbonylamino)phenyl] 1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxylate

C22H23N3O5S2 — CID 55630348

IUPAC[4-(thiophene-2-carbonylamino)phenyl] 1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxylate
SMILESCn1cc(S(=O)(=O)N2CCCCC2)cc1C(=O)Oc1ccc(NC(=O)c2cccs2)cc1
InChIInChI=1S/C22H23N3O5S2/c1-24-15-18(32(28,29)25-11-3-2-4-12-25)14-19(24)22(27)30-17-9-7-16(8-10-17)23-21(26)20-6-5-13-31-20/h5-10,13-15H,2-4,11-12H2,1H3,(H,23,26)
InChIKeyYIYMTUFLANNELO-UHFFFAOYSA-N
MW473.58 g/mol
LogP3.73
Rot. Bonds6

About [4-(thiophene-2-carbonylamino)phenyl] 1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxylate

[4-(thiophene-2-carbonylamino)phenyl] 1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxylate (PubChem CID 55630348) has the molecular formula C22H23N3O5S2 and a molecular weight of 473.58 g/mol. Its IUPAC name is [4-(thiophene-2-carbonylamino)phenyl] 1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[4-(thiophene-2-carbonylamino)phenyl] 1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxylate
PubChem CID55630348
Molecular FormulaC22H23N3O5S2
Molecular Weight473.58 g/mol
Exact Mass473.11
IUPAC Name[4-(thiophene-2-carbonylamino)phenyl] 1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxylate
SMILESCn1cc(S(=O)(=O)N2CCCCC2)cc1C(=O)Oc1ccc(NC(=O)c2cccs2)cc1
InChIInChI=1S/C22H23N3O5S2/c1-24-15-18(32(28,29)25-11-3-2-4-12-25)14-19(24)22(27)30-17-9-7-16(8-10-17)23-21(26)20-6-5-13-31-20/h5-10,13-15H,2-4,11-12H2,1H3,(H,23,26)
InChIKeyYIYMTUFLANNELO-UHFFFAOYSA-N
XLogP3.73
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(thiophene-2-carbonylamino)phenyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate
CID 31842656
N-[4-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamoyl]phenyl]thiophene-2-carboxamide
CID 17440704
4-(azepan-1-ylsulfonyl)-N-(4-ethylphenyl)-1-methylpyrrole-2-carboxamide
CID 53087324
N-(4-tert-butylphenyl)-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 27873802
N-(4-chlorophenyl)-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 17399030
1-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 27896718
N-[4-(3-fluorophenoxy)phenyl]-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 60538255
1-methyl-4-piperidin-1-ylsulfonyl-N-(2-thiophen-2-yl-3H-benzimidazol-5-yl)pyrrole-2-carboxamide
CID 52731849
(4-acetamidophenyl) 3-piperidin-1-ylsulfonylbenzoate
CID 26188153
N-(3-acetamidophenyl)-1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide
CID 46409717
N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 4139191
1-methyl-N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide
CID 55854247

Frequently Asked Questions

What is the IUPAC name of [4-(thiophene-2-carbonylamino)phenyl] 1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxylate?
The IUPAC name of [4-(thiophene-2-carbonylamino)phenyl] 1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxylate (CID 55630348) is [4-(thiophene-2-carbonylamino)phenyl] 1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxylate.
What is the SMILES notation for [4-(thiophene-2-carbonylamino)phenyl] 1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxylate?
The canonical SMILES for [4-(thiophene-2-carbonylamino)phenyl] 1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxylate is Cn1cc(S(=O)(=O)N2CCCCC2)cc1C(=O)Oc1ccc(NC(=O)c2cccs2)cc1.
What is the InChIKey of [4-(thiophene-2-carbonylamino)phenyl] 1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxylate?
The InChIKey is YIYMTUFLANNELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5S2/c1-24-15-18(32(28,29)25-11-3-2-4-12-25)14-19(24)22(27)30-17-9-7-16(8-10-17)23-21(26)20-6-5-13-31-20/h5-10,13-15H,2-4,11-12H2,1H3,(H,23,26).
What are the key properties of [4-(thiophene-2-carbonylamino)phenyl] 1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxylate?
[4-(thiophene-2-carbonylamino)phenyl] 1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxylate has a molecular weight of 473.58 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(thiophene-2-carbonylamino)phenyl] 1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxylate is sourced from PubChem (CID 55630348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).