(2,5-dimethyl-1H-pyrrol-3-yl)-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]methanone

C16H21N3O3S2 — CID 110805246

IUPAC(2,5-dimethyl-1H-pyrrol-3-yl)-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]methanone
SMILESCc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc(C)s3)CC2)c(C)[nH]1
InChIInChI=1S/C16H21N3O3S2/c1-11-10-14(13(3)17-11)16(20)18-6-8-19(9-7-18)24(21,22)15-5-4-12(2)23-15/h4-5,10,17H,6-9H2,1-3H3
InChIKeyAGQUVTLIYYQBPM-UHFFFAOYSA-N
MW367.50 g/mol
LogP2.15
Rot. Bonds3

About (2,5-dimethyl-1H-pyrrol-3-yl)-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]methanone

(2,5-dimethyl-1H-pyrrol-3-yl)-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]methanone (PubChem CID 110805246) has the molecular formula C16H21N3O3S2 and a molecular weight of 367.50 g/mol. Its IUPAC name is (2,5-dimethyl-1H-pyrrol-3-yl)-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(2,5-dimethyl-1H-pyrrol-3-yl)-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]methanone
PubChem CID110805246
Molecular FormulaC16H21N3O3S2
Molecular Weight367.50 g/mol
Exact Mass367.10
IUPAC Name(2,5-dimethyl-1H-pyrrol-3-yl)-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]methanone
SMILESCc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc(C)s3)CC2)c(C)[nH]1
InChIInChI=1S/C16H21N3O3S2/c1-11-10-14(13(3)17-11)16(20)18-6-8-19(9-7-18)24(21,22)15-5-4-12(2)23-15/h4-5,10,17H,6-9H2,1-3H3
InChIKeyAGQUVTLIYYQBPM-UHFFFAOYSA-N
XLogP2.15
TPSA73.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2,4-dichlorophenyl)-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]methanone
CID 33049140
[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 110805245
4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)-N,N-dimethylpiperazine-1-sulfonamide
CID 110805088
[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-(2,5-dimethyl-1H-pyrrol-3-yl)methanone
CID 110805350
[4-(5-methylthiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-phenylmethanone
CID 110798201
(3-methoxyphenyl)-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]methanone
CID 17476588
[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]methanone
CID 24682732
(5-methyl-1-phenylpyrazol-4-yl)-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]methanone
CID 33180759
[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-(4-pyrazol-1-ylphenyl)methanone
CID 24680723
(3,4-dimethylphenyl)-[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)piperazin-1-yl]methanone
CID 110814867
N-tert-butyl-4-(5-methylthiophen-2-yl)sulfonylpiperazine-1-carboxamide
CID 110811127
(5-fluoro-1-benzothiophen-2-yl)-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]methanone
CID 24680701

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethyl-1H-pyrrol-3-yl)-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of (2,5-dimethyl-1H-pyrrol-3-yl)-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]methanone (CID 110805246) is (2,5-dimethyl-1H-pyrrol-3-yl)-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for (2,5-dimethyl-1H-pyrrol-3-yl)-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for (2,5-dimethyl-1H-pyrrol-3-yl)-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]methanone is Cc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc(C)s3)CC2)c(C)[nH]1.
What is the InChIKey of (2,5-dimethyl-1H-pyrrol-3-yl)-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is AGQUVTLIYYQBPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3S2/c1-11-10-14(13(3)17-11)16(20)18-6-8-19(9-7-18)24(21,22)15-5-4-12(2)23-15/h4-5,10,17H,6-9H2,1-3H3.
What are the key properties of (2,5-dimethyl-1H-pyrrol-3-yl)-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]methanone?
(2,5-dimethyl-1H-pyrrol-3-yl)-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 367.50 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethyl-1H-pyrrol-3-yl)-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 110805246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).