[4-(2,5-dimethylpyrrol-1-yl)phenyl]-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone

C21H23N3O3S2 — CID 4785102

IUPAC[4-(2,5-dimethylpyrrol-1-yl)phenyl]-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
SMILESCc1ccc(C)n1-c1ccc(C(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)cc1
InChIInChI=1S/C21H23N3O3S2/c1-16-5-6-17(2)24(16)19-9-7-18(8-10-19)21(25)22-11-13-23(14-12-22)29(26,27)20-4-3-15-28-20/h3-10,15H,11-14H2,1-2H3
InChIKeyBVJIJAFVFVZMSB-UHFFFAOYSA-N
MW429.57 g/mol
LogP3.30
Rot. Bonds4

About [4-(2,5-dimethylpyrrol-1-yl)phenyl]-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone

[4-(2,5-dimethylpyrrol-1-yl)phenyl]-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone (PubChem CID 4785102) has the molecular formula C21H23N3O3S2 and a molecular weight of 429.57 g/mol. Its IUPAC name is [4-(2,5-dimethylpyrrol-1-yl)phenyl]-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-(2,5-dimethylpyrrol-1-yl)phenyl]-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
PubChem CID4785102
Molecular FormulaC21H23N3O3S2
Molecular Weight429.57 g/mol
Exact Mass429.12
IUPAC Name[4-(2,5-dimethylpyrrol-1-yl)phenyl]-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
SMILESCc1ccc(C)n1-c1ccc(C(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)cc1
InChIInChI=1S/C21H23N3O3S2/c1-16-5-6-17(2)24(16)19-9-7-18(8-10-19)21(25)22-11-13-23(14-12-22)29(26,27)20-4-3-15-28-20/h3-10,15H,11-14H2,1-2H3
InChIKeyBVJIJAFVFVZMSB-UHFFFAOYSA-N
XLogP3.30
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

(4-methylphenyl)-(4-thiophen-2-ylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110798322
methyl 4-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)benzoate
CID 9496457
(6-methyl-3-pyridinyl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
CID 18148460
N-[4-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)phenyl]methanesulfonamide
CID 42087714
4-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)benzenecarboximidamide
CID 18382172
(4,5-dimethylthiophen-2-yl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
CID 17024355
(3-methylfuran-2-yl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
CID 17410586
(5-ethylthiophen-3-yl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
CID 17217513
(2,5-dimethylphenyl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
CID 8924469
(2-hydroxyphenyl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
CID 38068353
(3-bromophenyl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
CID 38068388
furan-2-yl-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
CID 756358

Frequently Asked Questions

What is the IUPAC name of [4-(2,5-dimethylpyrrol-1-yl)phenyl]-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone?
The IUPAC name of [4-(2,5-dimethylpyrrol-1-yl)phenyl]-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone (CID 4785102) is [4-(2,5-dimethylpyrrol-1-yl)phenyl]-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-(2,5-dimethylpyrrol-1-yl)phenyl]-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone?
The canonical SMILES for [4-(2,5-dimethylpyrrol-1-yl)phenyl]-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone is Cc1ccc(C)n1-c1ccc(C(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)cc1.
What is the InChIKey of [4-(2,5-dimethylpyrrol-1-yl)phenyl]-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone?
The InChIKey is BVJIJAFVFVZMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S2/c1-16-5-6-17(2)24(16)19-9-7-18(8-10-19)21(25)22-11-13-23(14-12-22)29(26,27)20-4-3-15-28-20/h3-10,15H,11-14H2,1-2H3.
What are the key properties of [4-(2,5-dimethylpyrrol-1-yl)phenyl]-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone?
[4-(2,5-dimethylpyrrol-1-yl)phenyl]-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone has a molecular weight of 429.57 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,5-dimethylpyrrol-1-yl)phenyl]-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 4785102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).