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

C17H27N3O3S — CID 119680786

IUPAC3-amino-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]butan-1-one
SMILESCC(N)CC(=O)N1CCN(S(=O)(=O)c2ccc(C(C)C)cc2)CC1
InChIInChI=1S/C17H27N3O3S/c1-13(2)15-4-6-16(7-5-15)24(22,23)20-10-8-19(9-11-20)17(21)12-14(3)18/h4-7,13-14H,8-12,18H2,1-3H3
InChIKeyBKDKYJTWFIUNRB-UHFFFAOYSA-N
MW353.49 g/mol
LogP1.38
Rot. Bonds5

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

3-amino-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]butan-1-one (PubChem CID 119680786) has the molecular formula C17H27N3O3S and a molecular weight of 353.49 g/mol. Its IUPAC name is 3-amino-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name3-amino-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]butan-1-one
PubChem CID119680786
Molecular FormulaC17H27N3O3S
Molecular Weight353.49 g/mol
Exact Mass353.18
IUPAC Name3-amino-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]butan-1-one
SMILESCC(N)CC(=O)N1CCN(S(=O)(=O)c2ccc(C(C)C)cc2)CC1
InChIInChI=1S/C17H27N3O3S/c1-13(2)15-4-6-16(7-5-15)24(22,23)20-10-8-19(9-11-20)17(21)12-14(3)18/h4-7,13-14H,8-12,18H2,1-3H3
InChIKeyBKDKYJTWFIUNRB-UHFFFAOYSA-N
XLogP1.38
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 119678794
3-amino-1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 119678846
3-methyl-5-oxo-5-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]pentanoic acid
CID 6469150
1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-3-aminobutan-1-one;hydrochloride
CID 119685697
1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 3872906
3-amino-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one;hydrochloride
CID 119696008
2-amino-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 119266647
1-[4-(4-propan-2-ylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one
CID 110796726
2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 71902944
2-(cyclopropylmethylamino)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 119680778
3-amino-1-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 119678970
2-(4-methoxyphenyl)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 24686573

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]butan-1-one?
The IUPAC name of 3-amino-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]butan-1-one (CID 119680786) is 3-amino-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]butan-1-one.
What is the SMILES notation for 3-amino-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]butan-1-one?
The canonical SMILES for 3-amino-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]butan-1-one is CC(N)CC(=O)N1CCN(S(=O)(=O)c2ccc(C(C)C)cc2)CC1.
What is the InChIKey of 3-amino-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]butan-1-one?
The InChIKey is BKDKYJTWFIUNRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3S/c1-13(2)15-4-6-16(7-5-15)24(22,23)20-10-8-19(9-11-20)17(21)12-14(3)18/h4-7,13-14H,8-12,18H2,1-3H3.
What are the key properties of 3-amino-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]butan-1-one?
3-amino-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]butan-1-one has a molecular weight of 353.49 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]butan-1-one is sourced from PubChem (CID 119680786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).