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

C18H23N3O3S — CID 110805309

IUPAC[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]-(1-methylpyrrol-3-yl)methanone
SMILESCc1ccc(CS(=O)(=O)N2CCN(C(=O)c3ccn(C)c3)CC2)cc1
InChIInChI=1S/C18H23N3O3S/c1-15-3-5-16(6-4-15)14-25(23,24)21-11-9-20(10-12-21)18(22)17-7-8-19(2)13-17/h3-8,13H,9-12,14H2,1-2H3
InChIKeyHRXPRGRSFOHKCU-UHFFFAOYSA-N
MW361.47 g/mol
LogP1.62
Rot. Bonds4

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

[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]-(1-methylpyrrol-3-yl)methanone (PubChem CID 110805309) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is [4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]-(1-methylpyrrol-3-yl)methanone.

Molecular Properties

Compound Name[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]-(1-methylpyrrol-3-yl)methanone
PubChem CID110805309
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Name[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]-(1-methylpyrrol-3-yl)methanone
SMILESCc1ccc(CS(=O)(=O)N2CCN(C(=O)c3ccn(C)c3)CC2)cc1
InChIInChI=1S/C18H23N3O3S/c1-15-3-5-16(6-4-15)14-25(23,24)21-11-9-20(10-12-21)18(22)17-7-8-19(2)13-17/h3-8,13H,9-12,14H2,1-2H3
InChIKeyHRXPRGRSFOHKCU-UHFFFAOYSA-N
XLogP1.62
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-benzylsulfonylpiperazin-1-yl)-(1-methylpyrrol-3-yl)methanone
CID 110805281
(3,4-dimethylphenyl)-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]methanone
CID 110365094
(4-ethylsulfonyl-1,4-diazepan-1-yl)-(1-methylpyrrol-3-yl)methanone
CID 110810097
[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]-pyridin-2-ylmethanone
CID 110805305
(4-methylphenyl)-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808065
(4-methylphenyl)-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]methanone
CID 110365452
(4-benzylsulfonylpiperazin-1-yl)-(1-methylpyrazol-4-yl)methanone
CID 9226953
(4-methylpiperazin-1-yl)-[4-(morpholin-4-ylsulfonylmethyl)phenyl]methanone
CID 46763499
[4-(3-methylphenyl)sulfonylpiperazin-1-yl]-(1-methylpyrrol-3-yl)methanone
CID 110805271
[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 110646082
4-[(4-methylphenyl)methylsulfonyl]-N-propylpiperazine-1-carboxamide
CID 110811156
4-[(4-methylphenyl)methylsulfonyl]-N-phenylpiperazine-1-carboxamide
CID 110637841

Frequently Asked Questions

What is the IUPAC name of [4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]-(1-methylpyrrol-3-yl)methanone?
The IUPAC name of [4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]-(1-methylpyrrol-3-yl)methanone (CID 110805309) is [4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]-(1-methylpyrrol-3-yl)methanone.
What is the SMILES notation for [4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]-(1-methylpyrrol-3-yl)methanone?
The canonical SMILES for [4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]-(1-methylpyrrol-3-yl)methanone is Cc1ccc(CS(=O)(=O)N2CCN(C(=O)c3ccn(C)c3)CC2)cc1.
What is the InChIKey of [4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]-(1-methylpyrrol-3-yl)methanone?
The InChIKey is HRXPRGRSFOHKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-15-3-5-16(6-4-15)14-25(23,24)21-11-9-20(10-12-21)18(22)17-7-8-19(2)13-17/h3-8,13H,9-12,14H2,1-2H3.
What are the key properties of [4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]-(1-methylpyrrol-3-yl)methanone?
[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]-(1-methylpyrrol-3-yl)methanone has a molecular weight of 361.47 g/mol, XLogP of 1.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]-(1-methylpyrrol-3-yl)methanone is sourced from PubChem (CID 110805309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).