1-methyl-4-[4-(2-pyridin-4-ylsulfanylacetyl)piperazin-1-yl]sulfonylpyrrole-2-carboxamide

C17H21N5O4S2 — CID 43036217

IUPAC1-methyl-4-[4-(2-pyridin-4-ylsulfanylacetyl)piperazin-1-yl]sulfonylpyrrole-2-carboxamide
SMILESCn1cc(S(=O)(=O)N2CCN(C(=O)CSc3ccncc3)CC2)cc1C(N)=O
InChIInChI=1S/C17H21N5O4S2/c1-20-11-14(10-15(20)17(18)24)28(25,26)22-8-6-21(7-9-22)16(23)12-27-13-2-4-19-5-3-13/h2-5,10-11H,6-9,12H2,1H3,(H2,18,24)
InChIKeyPSRTULJBMGMSKX-UHFFFAOYSA-N
MW423.52 g/mol
LogP0.14
Rot. Bonds6

About 1-methyl-4-[4-(2-pyridin-4-ylsulfanylacetyl)piperazin-1-yl]sulfonylpyrrole-2-carboxamide

1-methyl-4-[4-(2-pyridin-4-ylsulfanylacetyl)piperazin-1-yl]sulfonylpyrrole-2-carboxamide (PubChem CID 43036217) has the molecular formula C17H21N5O4S2 and a molecular weight of 423.52 g/mol. Its IUPAC name is 1-methyl-4-[4-(2-pyridin-4-ylsulfanylacetyl)piperazin-1-yl]sulfonylpyrrole-2-carboxamide.

Molecular Properties

Compound Name1-methyl-4-[4-(2-pyridin-4-ylsulfanylacetyl)piperazin-1-yl]sulfonylpyrrole-2-carboxamide
PubChem CID43036217
Molecular FormulaC17H21N5O4S2
Molecular Weight423.52 g/mol
Exact Mass423.10
IUPAC Name1-methyl-4-[4-(2-pyridin-4-ylsulfanylacetyl)piperazin-1-yl]sulfonylpyrrole-2-carboxamide
SMILESCn1cc(S(=O)(=O)N2CCN(C(=O)CSc3ccncc3)CC2)cc1C(N)=O
InChIInChI=1S/C17H21N5O4S2/c1-20-11-14(10-15(20)17(18)24)28(25,26)22-8-6-21(7-9-22)16(23)12-27-13-2-4-19-5-3-13/h2-5,10-11H,6-9,12H2,1H3,(H2,18,24)
InChIKeyPSRTULJBMGMSKX-UHFFFAOYSA-N
XLogP0.14
TPSA118.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-methyl-4-[4-(2-pyridin-4-ylsulfanylacetyl)piperazin-1-yl]sulfonylpyrrole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-[2-(4-benzylpiperazin-1-yl)acetyl]piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide
CID 30863458
1-methyl-4-[4-[(2S)-2-methylbutanoyl]piperazin-1-yl]sulfonylpyrrole-2-carboxamide
CID 30291355
4-(4-hydroxy-4-methylpiperidin-1-yl)sulfonyl-1-methylpyrrole-2-carboxamide
CID 81103089
1-methyl-4-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]sulfonylpyrrole-2-carboxamide
CID 24563839
1-methyl-4-[4-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)piperazin-1-yl]sulfonylpyrrole-2-carboxamide
CID 24563489
4-[4-(2,4-dichloro-5-fluorobenzoyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide
CID 24563506
3-amino-1-(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylpyrrolidine-3-carboxylic acid
CID 107323895
1-methyl-4-(1,4-thiazepan-4-ylsulfonyl)pyrrole-2-carboxamide
CID 86992432
4-[4-(1-aminoethyl)piperidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide;hydrochloride
CID 119974812
2-(1-methylimidazol-2-yl)sulfanyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 4881938
2-(1-methyltetrazol-5-yl)sulfanyl-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 42965374
1-methyl-4-[4-(6-methyl-2,3-dihydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]sulfonylpyrrole-2-carboxamide
CID 42931910

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[4-(2-pyridin-4-ylsulfanylacetyl)piperazin-1-yl]sulfonylpyrrole-2-carboxamide?
The IUPAC name of 1-methyl-4-[4-(2-pyridin-4-ylsulfanylacetyl)piperazin-1-yl]sulfonylpyrrole-2-carboxamide (CID 43036217) is 1-methyl-4-[4-(2-pyridin-4-ylsulfanylacetyl)piperazin-1-yl]sulfonylpyrrole-2-carboxamide.
What is the SMILES notation for 1-methyl-4-[4-(2-pyridin-4-ylsulfanylacetyl)piperazin-1-yl]sulfonylpyrrole-2-carboxamide?
The canonical SMILES for 1-methyl-4-[4-(2-pyridin-4-ylsulfanylacetyl)piperazin-1-yl]sulfonylpyrrole-2-carboxamide is Cn1cc(S(=O)(=O)N2CCN(C(=O)CSc3ccncc3)CC2)cc1C(N)=O.
What is the InChIKey of 1-methyl-4-[4-(2-pyridin-4-ylsulfanylacetyl)piperazin-1-yl]sulfonylpyrrole-2-carboxamide?
The InChIKey is PSRTULJBMGMSKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O4S2/c1-20-11-14(10-15(20)17(18)24)28(25,26)22-8-6-21(7-9-22)16(23)12-27-13-2-4-19-5-3-13/h2-5,10-11H,6-9,12H2,1H3,(H2,18,24).
What are the key properties of 1-methyl-4-[4-(2-pyridin-4-ylsulfanylacetyl)piperazin-1-yl]sulfonylpyrrole-2-carboxamide?
1-methyl-4-[4-(2-pyridin-4-ylsulfanylacetyl)piperazin-1-yl]sulfonylpyrrole-2-carboxamide has a molecular weight of 423.52 g/mol, XLogP of 0.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[4-(2-pyridin-4-ylsulfanylacetyl)piperazin-1-yl]sulfonylpyrrole-2-carboxamide is sourced from PubChem (CID 43036217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).