4-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-3-methylsulfonylbenzenesulfonamide

C16H22N4O5S2 — CID 56578870

IUPAC4-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-3-methylsulfonylbenzenesulfonamide
SMILESCc1cc(CN2CCN(c3ccc(S(N)(=O)=O)cc3S(C)(=O)=O)CC2)no1
InChIInChI=1S/C16H22N4O5S2/c1-12-9-13(18-25-12)11-19-5-7-20(8-6-19)15-4-3-14(27(17,23)24)10-16(15)26(2,21)22/h3-4,9-10H,5-8,11H2,1-2H3,(H2,17,23,24)
InChIKeyNSCCGMMHCPMUBH-UHFFFAOYSA-N
MW414.51 g/mol
LogP0.36
Rot. Bonds5

About 4-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-3-methylsulfonylbenzenesulfonamide

4-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-3-methylsulfonylbenzenesulfonamide (PubChem CID 56578870) has the molecular formula C16H22N4O5S2 and a molecular weight of 414.51 g/mol. Its IUPAC name is 4-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-3-methylsulfonylbenzenesulfonamide.

Molecular Properties

Compound Name4-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-3-methylsulfonylbenzenesulfonamide
PubChem CID56578870
Molecular FormulaC16H22N4O5S2
Molecular Weight414.51 g/mol
Exact Mass414.10
IUPAC Name4-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-3-methylsulfonylbenzenesulfonamide
SMILESCc1cc(CN2CCN(c3ccc(S(N)(=O)=O)cc3S(C)(=O)=O)CC2)no1
InChIInChI=1S/C16H22N4O5S2/c1-12-9-13(18-25-12)11-19-5-7-20(8-6-19)15-4-3-14(27(17,23)24)10-16(15)26(2,21)22/h3-4,9-10H,5-8,11H2,1-2H3,(H2,17,23,24)
InChIKeyNSCCGMMHCPMUBH-UHFFFAOYSA-N
XLogP0.36
TPSA126.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-3-methylsulfonylbenzenesulfonamide with MolForge

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Launch Full Analysis

Related Compounds

3-[[4-(2-ethylsulfonylphenyl)piperazin-1-yl]methyl]-5-methyl-1,2-oxazole
CID 100663408
1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,3-dihydroindole-5-sulfonamide
CID 34913690
3-methylsulfonyl-4-[4-(morpholine-4-carbonyl)piperazin-1-yl]benzenesulfonamide
CID 56563902
3-[[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-1,2-oxazole
CID 9185372
4-bromo-2-methyl-5-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]pyridazin-3-one
CID 133303018
4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide
CID 110422964
4-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-3-methylsulfonylbenzenesulfonamide
CID 56578839
3-[[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]methyl]-5-methyl-1,2-oxazole
CID 27639550
5-methyl-N-[1-(2-methylsulfonyl-4-sulfamoylphenyl)piperidin-4-yl]furan-2-carboxamide
CID 56578618
5-methyl-3-[[4-(2,5,6-trimethylpyrimidin-4-yl)piperazin-1-yl]methyl]-1,2-oxazole
CID 154882517
2-[4-(1,2-oxazol-3-ylmethyl)piperazin-1-yl]benzenesulfonamide
CID 99830416
(2S)-2-amino-3,3-dimethyl-1-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]butan-1-one
CID 119835196

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-3-methylsulfonylbenzenesulfonamide?
The IUPAC name of 4-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-3-methylsulfonylbenzenesulfonamide (CID 56578870) is 4-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-3-methylsulfonylbenzenesulfonamide.
What is the SMILES notation for 4-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-3-methylsulfonylbenzenesulfonamide?
The canonical SMILES for 4-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-3-methylsulfonylbenzenesulfonamide is Cc1cc(CN2CCN(c3ccc(S(N)(=O)=O)cc3S(C)(=O)=O)CC2)no1.
What is the InChIKey of 4-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-3-methylsulfonylbenzenesulfonamide?
The InChIKey is NSCCGMMHCPMUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O5S2/c1-12-9-13(18-25-12)11-19-5-7-20(8-6-19)15-4-3-14(27(17,23)24)10-16(15)26(2,21)22/h3-4,9-10H,5-8,11H2,1-2H3,(H2,17,23,24).
What are the key properties of 4-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-3-methylsulfonylbenzenesulfonamide?
4-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-3-methylsulfonylbenzenesulfonamide has a molecular weight of 414.51 g/mol, XLogP of 0.36, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-3-methylsulfonylbenzenesulfonamide is sourced from PubChem (CID 56578870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).