4-pyrrolidin-1-ylsulfonyl-1-(2,4,5-trimethylpiperazin-1-yl)butan-1-one

C15H29N3O3S — CID 136519513

IUPAC4-pyrrolidin-1-ylsulfonyl-1-(2,4,5-trimethylpiperazin-1-yl)butan-1-one
SMILESCC1CN(C(=O)CCCS(=O)(=O)N2CCCC2)C(C)CN1C
InChIInChI=1S/C15H29N3O3S/c1-13-12-18(14(2)11-16(13)3)15(19)7-6-10-22(20,21)17-8-4-5-9-17/h13-14H,4-12H2,1-3H3
InChIKeyVRKZCRZDGHWDAQ-UHFFFAOYSA-N
MW331.48 g/mol
LogP0.74
Rot. Bonds5

About 4-pyrrolidin-1-ylsulfonyl-1-(2,4,5-trimethylpiperazin-1-yl)butan-1-one

4-pyrrolidin-1-ylsulfonyl-1-(2,4,5-trimethylpiperazin-1-yl)butan-1-one (PubChem CID 136519513) has the molecular formula C15H29N3O3S and a molecular weight of 331.48 g/mol. Its IUPAC name is 4-pyrrolidin-1-ylsulfonyl-1-(2,4,5-trimethylpiperazin-1-yl)butan-1-one.

Molecular Properties

Compound Name4-pyrrolidin-1-ylsulfonyl-1-(2,4,5-trimethylpiperazin-1-yl)butan-1-one
PubChem CID136519513
Molecular FormulaC15H29N3O3S
Molecular Weight331.48 g/mol
Exact Mass331.19
IUPAC Name4-pyrrolidin-1-ylsulfonyl-1-(2,4,5-trimethylpiperazin-1-yl)butan-1-one
SMILESCC1CN(C(=O)CCCS(=O)(=O)N2CCCC2)C(C)CN1C
InChIInChI=1S/C15H29N3O3S/c1-13-12-18(14(2)11-16(13)3)15(19)7-6-10-22(20,21)17-8-4-5-9-17/h13-14H,4-12H2,1-3H3
InChIKeyVRKZCRZDGHWDAQ-UHFFFAOYSA-N
XLogP0.74
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.48
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-pyrrolidin-1-ylsulfonyl-1-(2,4,5-trimethylpiperazin-1-yl)butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-methylpiperazin-1-yl)-4-pyrrolidin-1-ylsulfonylbutan-1-one;hydrochloride
CID 119469976
1-[2-(aminomethyl)pyrrolidin-1-yl]-4-pyrrolidin-1-ylsulfonylbutan-1-one
CID 119630905
1-[2-(1-aminoethyl)piperidin-1-yl]-4-pyrrolidin-1-ylsulfonylbutan-1-one
CID 119434466
methyl 4-(azocan-1-ylsulfonyl)butanoate
CID 54952325
5-piperidin-1-ylsulfonyl-1-(2,5,5-trimethylmorpholin-4-yl)pentan-1-one
CID 110304785
methyl 4-(3-methylpiperidin-1-yl)sulfonylbutanoate
CID 54952481
methyl 4-(3-acetylpiperidin-1-yl)sulfonylbutanoate
CID 63852603
1-(6-piperidin-1-ylsulfonylhexylsulfonyl)piperidine
CID 4599987
5-(azepan-1-ylsulfonyl)pentanoyl chloride
CID 28704871
4-(3-fluorophenoxy)-1-(2,4,5-trimethylpiperazin-1-yl)butan-1-one
CID 75396981
1-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)-5-piperidin-1-ylsulfonylpentan-1-one
CID 110414609
4-(3-ethoxycarbonylpiperidin-1-yl)sulfonylbutanoic acid
CID 43104083

Frequently Asked Questions

What is the IUPAC name of 4-pyrrolidin-1-ylsulfonyl-1-(2,4,5-trimethylpiperazin-1-yl)butan-1-one?
The IUPAC name of 4-pyrrolidin-1-ylsulfonyl-1-(2,4,5-trimethylpiperazin-1-yl)butan-1-one (CID 136519513) is 4-pyrrolidin-1-ylsulfonyl-1-(2,4,5-trimethylpiperazin-1-yl)butan-1-one.
What is the SMILES notation for 4-pyrrolidin-1-ylsulfonyl-1-(2,4,5-trimethylpiperazin-1-yl)butan-1-one?
The canonical SMILES for 4-pyrrolidin-1-ylsulfonyl-1-(2,4,5-trimethylpiperazin-1-yl)butan-1-one is CC1CN(C(=O)CCCS(=O)(=O)N2CCCC2)C(C)CN1C.
What is the InChIKey of 4-pyrrolidin-1-ylsulfonyl-1-(2,4,5-trimethylpiperazin-1-yl)butan-1-one?
The InChIKey is VRKZCRZDGHWDAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3O3S/c1-13-12-18(14(2)11-16(13)3)15(19)7-6-10-22(20,21)17-8-4-5-9-17/h13-14H,4-12H2,1-3H3.
What are the key properties of 4-pyrrolidin-1-ylsulfonyl-1-(2,4,5-trimethylpiperazin-1-yl)butan-1-one?
4-pyrrolidin-1-ylsulfonyl-1-(2,4,5-trimethylpiperazin-1-yl)butan-1-one has a molecular weight of 331.48 g/mol, XLogP of 0.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyrrolidin-1-ylsulfonyl-1-(2,4,5-trimethylpiperazin-1-yl)butan-1-one is sourced from PubChem (CID 136519513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).