[4-(3-methylphenyl)sulfonylpiperazin-1-yl]-(1-methylpyrrol-3-yl)methanone

C17H21N3O3S — CID 110805271

IUPAC[4-(3-methylphenyl)sulfonylpiperazin-1-yl]-(1-methylpyrrol-3-yl)methanone
SMILESCc1cccc(S(=O)(=O)N2CCN(C(=O)c3ccn(C)c3)CC2)c1
InChIInChI=1S/C17H21N3O3S/c1-14-4-3-5-16(12-14)24(22,23)20-10-8-19(9-11-20)17(21)15-6-7-18(2)13-15/h3-7,12-13H,8-11H2,1-2H3
InChIKeyNGMSKJXVUGUQML-UHFFFAOYSA-N
MW347.44 g/mol
LogP1.48
Rot. Bonds3

About [4-(3-methylphenyl)sulfonylpiperazin-1-yl]-(1-methylpyrrol-3-yl)methanone

[4-(3-methylphenyl)sulfonylpiperazin-1-yl]-(1-methylpyrrol-3-yl)methanone (PubChem CID 110805271) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is [4-(3-methylphenyl)sulfonylpiperazin-1-yl]-(1-methylpyrrol-3-yl)methanone.

Molecular Properties

Compound Name[4-(3-methylphenyl)sulfonylpiperazin-1-yl]-(1-methylpyrrol-3-yl)methanone
PubChem CID110805271
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name[4-(3-methylphenyl)sulfonylpiperazin-1-yl]-(1-methylpyrrol-3-yl)methanone
SMILESCc1cccc(S(=O)(=O)N2CCN(C(=O)c3ccn(C)c3)CC2)c1
InChIInChI=1S/C17H21N3O3S/c1-14-4-3-5-16(12-14)24(22,23)20-10-8-19(9-11-20)17(21)15-6-7-18(2)13-15/h3-7,12-13H,8-11H2,1-2H3
InChIKeyNGMSKJXVUGUQML-UHFFFAOYSA-N
XLogP1.48
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(3-methylphenyl)piperazin-1-yl]-(1-methylpyrrol-3-yl)methanone
CID 110762685
[4-(3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(1H-pyrrol-3-yl)methanone
CID 110810509
(3-methylphenyl)-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 8925108
[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(4-methylphenyl)methanone
CID 7769572
[4-(benzenesulfonyl)piperazin-1-yl]-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]methanone
CID 55339492
2-[4-(1-methylpyrrole-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
CID 110805398
(3-methylphenyl)-[4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]methanone
CID 30808114
[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]-(1-methylpyrrol-3-yl)methanone
CID 110805309
[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-(1-methylpyrrol-3-yl)methanone
CID 110805258
3-[4-(benzenesulfonyl)piperazine-1-carbonyl]-N-(3-methylphenyl)benzenesulfonamide
CID 24979802
[4-(4-methoxy-3,5-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-(3-methylphenyl)methanone
CID 112823143
(4-ethylsulfonyl-1,4-diazepan-1-yl)-(1-methylpyrrol-3-yl)methanone
CID 110810097

Frequently Asked Questions

What is the IUPAC name of [4-(3-methylphenyl)sulfonylpiperazin-1-yl]-(1-methylpyrrol-3-yl)methanone?
The IUPAC name of [4-(3-methylphenyl)sulfonylpiperazin-1-yl]-(1-methylpyrrol-3-yl)methanone (CID 110805271) is [4-(3-methylphenyl)sulfonylpiperazin-1-yl]-(1-methylpyrrol-3-yl)methanone.
What is the SMILES notation for [4-(3-methylphenyl)sulfonylpiperazin-1-yl]-(1-methylpyrrol-3-yl)methanone?
The canonical SMILES for [4-(3-methylphenyl)sulfonylpiperazin-1-yl]-(1-methylpyrrol-3-yl)methanone is Cc1cccc(S(=O)(=O)N2CCN(C(=O)c3ccn(C)c3)CC2)c1.
What is the InChIKey of [4-(3-methylphenyl)sulfonylpiperazin-1-yl]-(1-methylpyrrol-3-yl)methanone?
The InChIKey is NGMSKJXVUGUQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-14-4-3-5-16(12-14)24(22,23)20-10-8-19(9-11-20)17(21)15-6-7-18(2)13-15/h3-7,12-13H,8-11H2,1-2H3.
What are the key properties of [4-(3-methylphenyl)sulfonylpiperazin-1-yl]-(1-methylpyrrol-3-yl)methanone?
[4-(3-methylphenyl)sulfonylpiperazin-1-yl]-(1-methylpyrrol-3-yl)methanone has a molecular weight of 347.44 g/mol, XLogP of 1.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-methylphenyl)sulfonylpiperazin-1-yl]-(1-methylpyrrol-3-yl)methanone is sourced from PubChem (CID 110805271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).