(3,5-dimethyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrol-2-yl)-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone

C23H32N4O3S — CID 53059424

IUPAC(3,5-dimethyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrol-2-yl)-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
SMILESCc1cccc(N2CCN(C(=O)c3[nH]c(C)c(S(=O)(=O)N4CCCC4)c3C)CC2C)c1
InChIInChI=1S/C23H32N4O3S/c1-16-8-7-9-20(14-16)27-13-12-25(15-17(27)2)23(28)21-18(3)22(19(4)24-21)31(29,30)26-10-5-6-11-26/h7-9,14,17,24H,5-6,10-13,15H2,1-4H3
InChIKeyWYMQIGPTOFALTJ-UHFFFAOYSA-N
MW444.60 g/mol
LogP3.08
Rot. Bonds4

About (3,5-dimethyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrol-2-yl)-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone

(3,5-dimethyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrol-2-yl)-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone (PubChem CID 53059424) has the molecular formula C23H32N4O3S and a molecular weight of 444.60 g/mol. Its IUPAC name is (3,5-dimethyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrol-2-yl)-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3,5-dimethyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrol-2-yl)-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
PubChem CID53059424
Molecular FormulaC23H32N4O3S
Molecular Weight444.60 g/mol
Exact Mass444.22
IUPAC Name(3,5-dimethyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrol-2-yl)-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
SMILESCc1cccc(N2CCN(C(=O)c3[nH]c(C)c(S(=O)(=O)N4CCCC4)c3C)CC2C)c1
InChIInChI=1S/C23H32N4O3S/c1-16-8-7-9-20(14-16)27-13-12-25(15-17(27)2)23(28)21-18(3)22(19(4)24-21)31(29,30)26-10-5-6-11-26/h7-9,14,17,24H,5-6,10-13,15H2,1-4H3
InChIKeyWYMQIGPTOFALTJ-UHFFFAOYSA-N
XLogP3.08
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 ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3,5-dimethyl-4-morpholin-4-ylsulfonyl-1H-pyrrol-2-yl)-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
CID 93065323
(3,5-dimethyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrol-2-yl)-pyrrolidin-1-ylmethanone
CID 53005314
6-methyl-5-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-1H-pyrimidine-2,4-dione
CID 4071561
[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonyl-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone
CID 53059519
[1,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrrol-2-yl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
CID 53068964
(3-bromophenyl)-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
CID 2579914
[1,5-dimethyl-4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonylpyrrol-2-yl]-pyrrolidin-1-ylmethanone
CID 53068623
3-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-1H-pyridazin-6-one
CID 3796874
(3-methoxyphenyl)-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
CID 2465576
4-(azepan-1-ylsulfonyl)-N-(3,5-dimethylphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 53059704
3-[(3S)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]benzonitrile
CID 2470279
N-(3-bromophenyl)-3,5-dimethyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 53005326

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrol-2-yl)-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone?
The IUPAC name of (3,5-dimethyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrol-2-yl)-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone (CID 53059424) is (3,5-dimethyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrol-2-yl)-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (3,5-dimethyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrol-2-yl)-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for (3,5-dimethyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrol-2-yl)-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone is Cc1cccc(N2CCN(C(=O)c3[nH]c(C)c(S(=O)(=O)N4CCCC4)c3C)CC2C)c1.
What is the InChIKey of (3,5-dimethyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrol-2-yl)-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone?
The InChIKey is WYMQIGPTOFALTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3S/c1-16-8-7-9-20(14-16)27-13-12-25(15-17(27)2)23(28)21-18(3)22(19(4)24-21)31(29,30)26-10-5-6-11-26/h7-9,14,17,24H,5-6,10-13,15H2,1-4H3.
What are the key properties of (3,5-dimethyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrol-2-yl)-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone?
(3,5-dimethyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrol-2-yl)-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone has a molecular weight of 444.60 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrol-2-yl)-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 53059424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).