(3-methylsulfonylphenyl)-[4-(1H-pyrrol-2-ylmethyl)piperazin-1-yl]methanone

C17H21N3O3S — CID 99831250

IUPAC(3-methylsulfonylphenyl)-[4-(1H-pyrrol-2-ylmethyl)piperazin-1-yl]methanone
SMILESCS(=O)(=O)c1cccc(C(=O)N2CCN(Cc3ccc[nH]3)CC2)c1
InChIInChI=1S/C17H21N3O3S/c1-24(22,23)16-6-2-4-14(12-16)17(21)20-10-8-19(9-11-20)13-15-5-3-7-18-15/h2-7,12,18H,8-11,13H2,1H3
InChIKeyAGOFQFGZQGHYRH-UHFFFAOYSA-N
MW347.44 g/mol
LogP1.38
Rot. Bonds4

About (3-methylsulfonylphenyl)-[4-(1H-pyrrol-2-ylmethyl)piperazin-1-yl]methanone

(3-methylsulfonylphenyl)-[4-(1H-pyrrol-2-ylmethyl)piperazin-1-yl]methanone (PubChem CID 99831250) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is (3-methylsulfonylphenyl)-[4-(1H-pyrrol-2-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-methylsulfonylphenyl)-[4-(1H-pyrrol-2-ylmethyl)piperazin-1-yl]methanone
PubChem CID99831250
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name(3-methylsulfonylphenyl)-[4-(1H-pyrrol-2-ylmethyl)piperazin-1-yl]methanone
SMILESCS(=O)(=O)c1cccc(C(=O)N2CCN(Cc3ccc[nH]3)CC2)c1
InChIInChI=1S/C17H21N3O3S/c1-24(22,23)16-6-2-4-14(12-16)17(21)20-10-8-19(9-11-20)13-15-5-3-7-18-15/h2-7,12,18H,8-11,13H2,1H3
InChIKeyAGOFQFGZQGHYRH-UHFFFAOYSA-N
XLogP1.38
TPSA73.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(2,2-dimethylpropyl)piperazin-1-yl]-(3-methylsulfonylphenyl)methanone
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[4-[(3-methylimidazol-4-yl)methyl]piperazin-1-yl]-(3-methylsulfonylphenyl)methanone
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1-(3-methylsulfonylbenzoyl)piperidin-4-one
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methane;(3-methylsulfonylphenyl)-morpholin-4-ylmethanone
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[4-(ethylamino)piperidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 60819092
[4-(aminomethyl)-4-methylpiperidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 107160125
1-[4-[3-(dimethylamino)benzoyl]piperazin-1-yl]-2-(1H-pyrrol-2-yl)ethanone
CID 110814766
3-(diethylamino)-1-[4-(3-methylsulfonylbenzoyl)piperazin-1-yl]propan-1-one
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N-(3-fluorophenyl)-2-[4-(3-methylsulfonylbenzoyl)piperazin-1-yl]acetamide
CID 9020337
(3-aminoazetidin-1-yl)-(3-methylsulfonylphenyl)methanone
CID 63753281
[4-(2-methoxyphenyl)piperazin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 26534443

Frequently Asked Questions

What is the IUPAC name of (3-methylsulfonylphenyl)-[4-(1H-pyrrol-2-ylmethyl)piperazin-1-yl]methanone?
The IUPAC name of (3-methylsulfonylphenyl)-[4-(1H-pyrrol-2-ylmethyl)piperazin-1-yl]methanone (CID 99831250) is (3-methylsulfonylphenyl)-[4-(1H-pyrrol-2-ylmethyl)piperazin-1-yl]methanone.
What is the SMILES notation for (3-methylsulfonylphenyl)-[4-(1H-pyrrol-2-ylmethyl)piperazin-1-yl]methanone?
The canonical SMILES for (3-methylsulfonylphenyl)-[4-(1H-pyrrol-2-ylmethyl)piperazin-1-yl]methanone is CS(=O)(=O)c1cccc(C(=O)N2CCN(Cc3ccc[nH]3)CC2)c1.
What is the InChIKey of (3-methylsulfonylphenyl)-[4-(1H-pyrrol-2-ylmethyl)piperazin-1-yl]methanone?
The InChIKey is AGOFQFGZQGHYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-24(22,23)16-6-2-4-14(12-16)17(21)20-10-8-19(9-11-20)13-15-5-3-7-18-15/h2-7,12,18H,8-11,13H2,1H3.
What are the key properties of (3-methylsulfonylphenyl)-[4-(1H-pyrrol-2-ylmethyl)piperazin-1-yl]methanone?
(3-methylsulfonylphenyl)-[4-(1H-pyrrol-2-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 347.44 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylsulfonylphenyl)-[4-(1H-pyrrol-2-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 99831250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).