3-methyl-1-[4-(2-methyl-5-propan-2-ylphenyl)sulfonylpiperazin-1-yl]butan-1-one

C19H30N2O3S — CID 110817774

IUPAC3-methyl-1-[4-(2-methyl-5-propan-2-ylphenyl)sulfonylpiperazin-1-yl]butan-1-one
SMILESCc1ccc(C(C)C)cc1S(=O)(=O)N1CCN(C(=O)CC(C)C)CC1
InChIInChI=1S/C19H30N2O3S/c1-14(2)12-19(22)20-8-10-21(11-9-20)25(23,24)18-13-17(15(3)4)7-6-16(18)5/h6-7,13-15H,8-12H2,1-5H3
InChIKeySVXNXLFRCAZHMT-UHFFFAOYSA-N
MW366.53 g/mol
LogP3.00
Rot. Bonds5

About 3-methyl-1-[4-(2-methyl-5-propan-2-ylphenyl)sulfonylpiperazin-1-yl]butan-1-one

3-methyl-1-[4-(2-methyl-5-propan-2-ylphenyl)sulfonylpiperazin-1-yl]butan-1-one (PubChem CID 110817774) has the molecular formula C19H30N2O3S and a molecular weight of 366.53 g/mol. Its IUPAC name is 3-methyl-1-[4-(2-methyl-5-propan-2-ylphenyl)sulfonylpiperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name3-methyl-1-[4-(2-methyl-5-propan-2-ylphenyl)sulfonylpiperazin-1-yl]butan-1-one
PubChem CID110817774
Molecular FormulaC19H30N2O3S
Molecular Weight366.53 g/mol
Exact Mass366.20
IUPAC Name3-methyl-1-[4-(2-methyl-5-propan-2-ylphenyl)sulfonylpiperazin-1-yl]butan-1-one
SMILESCc1ccc(C(C)C)cc1S(=O)(=O)N1CCN(C(=O)CC(C)C)CC1
InChIInChI=1S/C19H30N2O3S/c1-14(2)12-19(22)20-8-10-21(11-9-20)25(23,24)18-13-17(15(3)4)7-6-16(18)5/h6-7,13-15H,8-12H2,1-5H3
InChIKeySVXNXLFRCAZHMT-UHFFFAOYSA-N
XLogP3.00
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.53
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-ethylsulfonyl-4-(2-methyl-5-propan-2-ylphenyl)sulfonylpiperazine
CID 110819026
cyclopropyl-[4-(2-methyl-5-propan-2-ylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 110797149
1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylbutan-1-one
CID 43009358
1-[4-(2-methoxy-4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 110817219
1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 110817309
3-amino-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 119680786
1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]pentane-1,4-dione
CID 9496224
3-methyl-5-oxo-5-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]pentanoic acid
CID 6469150
(4-ethylsulfonylpiperazin-1-yl)-(2-methyl-5-propan-2-ylphenyl)methanone
CID 110804708
1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one
CID 110797383
2-methyl-4-[4-(2-methyl-5-propan-2-ylphenyl)sulfonylpiperazin-1-yl]-6-piperidin-1-ylpyrimidine
CID 20896411
1-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)ethanamine
CID 82026814

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-(2-methyl-5-propan-2-ylphenyl)sulfonylpiperazin-1-yl]butan-1-one?
The IUPAC name of 3-methyl-1-[4-(2-methyl-5-propan-2-ylphenyl)sulfonylpiperazin-1-yl]butan-1-one (CID 110817774) is 3-methyl-1-[4-(2-methyl-5-propan-2-ylphenyl)sulfonylpiperazin-1-yl]butan-1-one.
What is the SMILES notation for 3-methyl-1-[4-(2-methyl-5-propan-2-ylphenyl)sulfonylpiperazin-1-yl]butan-1-one?
The canonical SMILES for 3-methyl-1-[4-(2-methyl-5-propan-2-ylphenyl)sulfonylpiperazin-1-yl]butan-1-one is Cc1ccc(C(C)C)cc1S(=O)(=O)N1CCN(C(=O)CC(C)C)CC1.
What is the InChIKey of 3-methyl-1-[4-(2-methyl-5-propan-2-ylphenyl)sulfonylpiperazin-1-yl]butan-1-one?
The InChIKey is SVXNXLFRCAZHMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O3S/c1-14(2)12-19(22)20-8-10-21(11-9-20)25(23,24)18-13-17(15(3)4)7-6-16(18)5/h6-7,13-15H,8-12H2,1-5H3.
What are the key properties of 3-methyl-1-[4-(2-methyl-5-propan-2-ylphenyl)sulfonylpiperazin-1-yl]butan-1-one?
3-methyl-1-[4-(2-methyl-5-propan-2-ylphenyl)sulfonylpiperazin-1-yl]butan-1-one has a molecular weight of 366.53 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-(2-methyl-5-propan-2-ylphenyl)sulfonylpiperazin-1-yl]butan-1-one is sourced from PubChem (CID 110817774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).