[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(4-hydroxythiophen-2-yl)methanone

C17H20N2O4S2 — CID 75463156

IUPAC[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(4-hydroxythiophen-2-yl)methanone
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)c3cc(O)cs3)CC2)c1
InChIInChI=1S/C17H20N2O4S2/c1-12-3-4-13(2)16(9-12)25(22,23)19-7-5-18(6-8-19)17(21)15-10-14(20)11-24-15/h3-4,9-11,20H,5-8H2,1-2H3
InChIKeyROFAYQKOFYVTMQ-UHFFFAOYSA-N
MW380.49 g/mol
LogP2.22
Rot. Bonds3

About [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(4-hydroxythiophen-2-yl)methanone

[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(4-hydroxythiophen-2-yl)methanone (PubChem CID 75463156) has the molecular formula C17H20N2O4S2 and a molecular weight of 380.49 g/mol. Its IUPAC name is [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(4-hydroxythiophen-2-yl)methanone.

Molecular Properties

Compound Name[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(4-hydroxythiophen-2-yl)methanone
PubChem CID75463156
Molecular FormulaC17H20N2O4S2
Molecular Weight380.49 g/mol
Exact Mass380.09
IUPAC Name[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(4-hydroxythiophen-2-yl)methanone
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)c3cc(O)cs3)CC2)c1
InChIInChI=1S/C17H20N2O4S2/c1-12-3-4-13(2)16(9-12)25(22,23)19-7-5-18(6-8-19)17(21)15-10-14(20)11-24-15/h3-4,9-11,20H,5-8H2,1-2H3
InChIKeyROFAYQKOFYVTMQ-UHFFFAOYSA-N
XLogP2.22
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}

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Related Compounds

(4-chlorophenyl)-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 2674083
(4-aminophenyl)-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 119678550
(2,5-dichlorophenyl)-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 27514595
methyl 4-(2,5-dimethylphenyl)sulfonylpiperazine-1-carboxylate
CID 110818496
[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
CID 55339656
1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]pentane-1,4-dione
CID 9496224
1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 110817309
[2-[4-(2,5-dimethylphenyl)sulfonylpiperazine-1-carbonyl]phenyl]-phenylmethanone
CID 26020417
cyclopentyl-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 8924226
2H-benzotriazol-5-yl-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 24535867
4-(2,5-dimethylphenyl)sulfonyl-N-propylpiperazine-1-carboxamide
CID 6465159
[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-[(3S)-1-(thiophene-2-carbonyl)piperidin-3-yl]methanone
CID 39977467

Frequently Asked Questions

What is the IUPAC name of [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(4-hydroxythiophen-2-yl)methanone?
The IUPAC name of [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(4-hydroxythiophen-2-yl)methanone (CID 75463156) is [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(4-hydroxythiophen-2-yl)methanone.
What is the SMILES notation for [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(4-hydroxythiophen-2-yl)methanone?
The canonical SMILES for [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(4-hydroxythiophen-2-yl)methanone is Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)c3cc(O)cs3)CC2)c1.
What is the InChIKey of [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(4-hydroxythiophen-2-yl)methanone?
The InChIKey is ROFAYQKOFYVTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4S2/c1-12-3-4-13(2)16(9-12)25(22,23)19-7-5-18(6-8-19)17(21)15-10-14(20)11-24-15/h3-4,9-11,20H,5-8H2,1-2H3.
What are the key properties of [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(4-hydroxythiophen-2-yl)methanone?
[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(4-hydroxythiophen-2-yl)methanone has a molecular weight of 380.49 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(4-hydroxythiophen-2-yl)methanone is sourced from PubChem (CID 75463156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).