(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)-[4-(3-methylphenyl)piperazin-1-yl]methanone

C23H29N3O4S — CID 24533466

IUPAC(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCN(c3cccc(C)c3)CC2)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C23H29N3O4S/c1-18-6-5-7-20(16-18)24-12-14-25(15-13-24)23(27)19-8-9-21(30-2)22(17-19)31(28,29)26-10-3-4-11-26/h5-9,16-17H,3-4,10-15H2,1-2H3
InChIKeyIIFXIMKWJOZHJA-UHFFFAOYSA-N
MW443.57 g/mol
LogP2.75
Rot. Bonds5

About (4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)-[4-(3-methylphenyl)piperazin-1-yl]methanone

(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)-[4-(3-methylphenyl)piperazin-1-yl]methanone (PubChem CID 24533466) has the molecular formula C23H29N3O4S and a molecular weight of 443.57 g/mol. Its IUPAC name is (4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)-[4-(3-methylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
PubChem CID24533466
Molecular FormulaC23H29N3O4S
Molecular Weight443.57 g/mol
Exact Mass443.19
IUPAC Name(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCN(c3cccc(C)c3)CC2)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C23H29N3O4S/c1-18-6-5-7-20(16-18)24-12-14-25(15-13-24)23(27)19-8-9-21(30-2)22(17-19)31(28,29)26-10-3-4-11-26/h5-9,16-17H,3-4,10-15H2,1-2H3
InChIKeyIIFXIMKWJOZHJA-UHFFFAOYSA-N
XLogP2.75
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(2,3-dimethylphenyl)piperazin-1-yl]-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)methanone
CID 18892270
(4-methyl-3-piperidin-1-ylsulfonylphenyl)-(4-phenylpiperazin-1-yl)methanone
CID 1070097
[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]-phenylmethanone
CID 8799910
3-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazine-1-carbonyl]benzoate
CID 2052004
[4-(2-methoxyphenyl)piperazin-1-yl]-(4-methyl-3-piperidin-1-ylsulfonylphenyl)methanone
CID 2335095
[4-(3-methylphenyl)piperazin-1-yl]-(4-pyrrolidin-1-ylphenyl)methanone
CID 110295146
(3-methylphenyl)methyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 42980000
1-(2-methoxy-5-nitrophenyl)sulfonyl-4-(3-methylphenyl)piperazine
CID 51263569
4-methoxy-N'-(4-methylbenzoyl)-3-pyrrolidin-1-ylsulfonylbenzohydrazide
CID 2552270
1-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 39382905
(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]methanone
CID 46669710
1-(2-methoxy-5-methylphenyl)sulfonyl-4-phenylpiperazine
CID 775526

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)-[4-(3-methylphenyl)piperazin-1-yl]methanone?
The IUPAC name of (4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)-[4-(3-methylphenyl)piperazin-1-yl]methanone (CID 24533466) is (4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)-[4-(3-methylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)-[4-(3-methylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for (4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)-[4-(3-methylphenyl)piperazin-1-yl]methanone is COc1ccc(C(=O)N2CCN(c3cccc(C)c3)CC2)cc1S(=O)(=O)N1CCCC1.
What is the InChIKey of (4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)-[4-(3-methylphenyl)piperazin-1-yl]methanone?
The InChIKey is IIFXIMKWJOZHJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4S/c1-18-6-5-7-20(16-18)24-12-14-25(15-13-24)23(27)19-8-9-21(30-2)22(17-19)31(28,29)26-10-3-4-11-26/h5-9,16-17H,3-4,10-15H2,1-2H3.
What are the key properties of (4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)-[4-(3-methylphenyl)piperazin-1-yl]methanone?
(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)-[4-(3-methylphenyl)piperazin-1-yl]methanone has a molecular weight of 443.57 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)-[4-(3-methylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 24533466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).