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

C23H32N4O3S — CID 20945082

IUPAC[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrol-3-yl]-pyrrolidin-1-ylmethanone
SMILESCc1ccc(C)c(N2CCN(S(=O)(=O)c3c(C)[nH]c(C)c3C(=O)N3CCCC3)CC2)c1
InChIInChI=1S/C23H32N4O3S/c1-16-7-8-17(2)20(15-16)25-11-13-27(14-12-25)31(29,30)22-19(4)24-18(3)21(22)23(28)26-9-5-6-10-26/h7-8,15,24H,5-6,9-14H2,1-4H3
InChIKeyOKADCHYJNBRKBY-UHFFFAOYSA-N
MW444.60 g/mol
LogP3.00
Rot. Bonds4

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

[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrol-3-yl]-pyrrolidin-1-ylmethanone (PubChem CID 20945082) has the molecular formula C23H32N4O3S and a molecular weight of 444.60 g/mol. Its IUPAC name is [4-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrol-3-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrol-3-yl]-pyrrolidin-1-ylmethanone
PubChem CID20945082
Molecular FormulaC23H32N4O3S
Molecular Weight444.60 g/mol
Exact Mass444.22
IUPAC Name[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrol-3-yl]-pyrrolidin-1-ylmethanone
SMILESCc1ccc(C)c(N2CCN(S(=O)(=O)c3c(C)[nH]c(C)c3C(=O)N3CCCC3)CC2)c1
InChIInChI=1S/C23H32N4O3S/c1-16-7-8-17(2)20(15-16)25-11-13-27(14-12-25)31(29,30)22-19(4)24-18(3)21(22)23(28)26-9-5-6-10-26/h7-8,15,24H,5-6,9-14H2,1-4H3
InChIKeyOKADCHYJNBRKBY-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

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Related Compounds

(Z)-3-((3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl)methylene)-5-(indolin-1-ylsulfonyl)indolin-2-one
CID 11387226
1,2,5-Trimethyl-N-phenyl-4-(pyrrolidine-1-carbonyl)-1H-pyrrole-3-sulfonamide
CID 20945374
N-{[4-(Dimethylamino)phenyl]methyl}-1,2,5-trimethyl-4-(piperidine-1-carbonyl)-1H-pyrrole-3-sulfonamide
CID 16026507
4-(Azepane-1-carbonyl)-N,1,2,5-tetramethyl-N-(3-methylphenyl)-1H-pyrrole-3-sulfonamide
CID 16026561
1-(2,5-Dimethylphenyl)-4-{[1,2,5-trimethyl-4-(4-methylpiperidine-1-carbonyl)-1H-pyrrol-3-YL]sulfonyl}piperazine
CID 16027803
Ethyl 4-({3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-YL}sulfonyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 16033596
1-(4-Chlorophenyl)-4-{[2,5-dimethyl-4-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-YL]sulfonyl}piperazine
CID 20945050
1-(3-Chlorophenyl)-4-{[2,5-dimethyl-4-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-YL]sulfonyl}piperazine
CID 20945079
1-{[2,5-Dimethyl-4-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-YL]sulfonyl}-4-(2,3-dimethylphenyl)piperazine
CID 20945081
N-(3-chloro-2-methylphenyl)-2,5-dimethyl-4-(pyrrolidine-1-carbonyl)-1H-pyrrole-3-sulfonamide
CID 20945087
N-Benzyl-2,5-dimethyl-N-(propan-2-YL)-4-(pyrrolidine-1-carbonyl)-1H-pyrrole-3-sulfonamide
CID 20945101
N,2,5-trimethyl-N-(3-methylphenyl)-4-(pyrrolidine-1-carbonyl)-1H-pyrrole-3-sulfonamide
CID 20945137

Frequently Asked Questions

What is the IUPAC name of [4-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrol-3-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrol-3-yl]-pyrrolidin-1-ylmethanone (CID 20945082) is [4-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrol-3-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrol-3-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrol-3-yl]-pyrrolidin-1-ylmethanone is Cc1ccc(C)c(N2CCN(S(=O)(=O)c3c(C)[nH]c(C)c3C(=O)N3CCCC3)CC2)c1.
What is the InChIKey of [4-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrol-3-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is OKADCHYJNBRKBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3S/c1-16-7-8-17(2)20(15-16)25-11-13-27(14-12-25)31(29,30)22-19(4)24-18(3)21(22)23(28)26-9-5-6-10-26/h7-8,15,24H,5-6,9-14H2,1-4H3.
What are the key properties of [4-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrol-3-yl]-pyrrolidin-1-ylmethanone?
[4-[4-(2,5-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-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrol-3-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 20945082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).