[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrol-3-yl]-pyrrolidin-1-ylmethanone

C23H32N4O3S — CID 20945081

IUPAC[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrol-3-yl]-pyrrolidin-1-ylmethanone
SMILESCc1cccc(N2CCN(S(=O)(=O)c3c(C)[nH]c(C)c3C(=O)N3CCCC3)CC2)c1C
InChIInChI=1S/C23H32N4O3S/c1-16-8-7-9-20(17(16)2)25-12-14-27(15-13-25)31(29,30)22-19(4)24-18(3)21(22)23(28)26-10-5-6-11-26/h7-9,24H,5-6,10-15H2,1-4H3
InChIKeyBNIGFKAWDVWPGH-UHFFFAOYSA-N
MW444.60 g/mol
LogP3.00
Rot. Bonds4

About [4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrol-3-yl]-pyrrolidin-1-ylmethanone

[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrol-3-yl]-pyrrolidin-1-ylmethanone (PubChem CID 20945081) has the molecular formula C23H32N4O3S and a molecular weight of 444.60 g/mol. Its IUPAC name is [4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrol-3-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrol-3-yl]-pyrrolidin-1-ylmethanone
PubChem CID20945081
Molecular FormulaC23H32N4O3S
Molecular Weight444.60 g/mol
Exact Mass444.22
IUPAC Name[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrol-3-yl]-pyrrolidin-1-ylmethanone
SMILESCc1cccc(N2CCN(S(=O)(=O)c3c(C)[nH]c(C)c3C(=O)N3CCCC3)CC2)c1C
InChIInChI=1S/C23H32N4O3S/c1-16-8-7-9-20(17(16)2)25-12-14-27(15-13-25)31(29,30)22-19(4)24-18(3)21(22)23(28)26-10-5-6-11-26/h7-9,24H,5-6,10-15H2,1-4H3
InChIKeyBNIGFKAWDVWPGH-UHFFFAOYSA-N
XLogP3.00
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.60
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrol-3-yl]-pyrrolidin-1-ylmethanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrol-3-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrol-3-yl]-pyrrolidin-1-ylmethanone (CID 20945081) is [4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrol-3-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrol-3-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrol-3-yl]-pyrrolidin-1-ylmethanone is Cc1cccc(N2CCN(S(=O)(=O)c3c(C)[nH]c(C)c3C(=O)N3CCCC3)CC2)c1C.
What is the InChIKey of [4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrol-3-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is BNIGFKAWDVWPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3S/c1-16-8-7-9-20(17(16)2)25-12-14-27(15-13-25)31(29,30)22-19(4)24-18(3)21(22)23(28)26-10-5-6-11-26/h7-9,24H,5-6,10-15H2,1-4H3.
What are the key properties of [4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrol-3-yl]-pyrrolidin-1-ylmethanone?
[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrol-3-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 444.60 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrol-3-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 20945081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).