(1-butylsulfonylpiperidin-4-yl)-(2,3-dimethylpiperazin-1-yl)methanone

C16H31N3O3S — CID 120572115

IUPAC(1-butylsulfonylpiperidin-4-yl)-(2,3-dimethylpiperazin-1-yl)methanone
SMILESCCCCS(=O)(=O)N1CCC(C(=O)N2CCNC(C)C2C)CC1
InChIInChI=1S/C16H31N3O3S/c1-4-5-12-23(21,22)18-9-6-15(7-10-18)16(20)19-11-8-17-13(2)14(19)3/h13-15,17H,4-12H2,1-3H3
InChIKeyRWRUKWMSDIRLHW-UHFFFAOYSA-N
MW345.51 g/mol
LogP1.04
Rot. Bonds5

About (1-butylsulfonylpiperidin-4-yl)-(2,3-dimethylpiperazin-1-yl)methanone

(1-butylsulfonylpiperidin-4-yl)-(2,3-dimethylpiperazin-1-yl)methanone (PubChem CID 120572115) has the molecular formula C16H31N3O3S and a molecular weight of 345.51 g/mol. Its IUPAC name is (1-butylsulfonylpiperidin-4-yl)-(2,3-dimethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(1-butylsulfonylpiperidin-4-yl)-(2,3-dimethylpiperazin-1-yl)methanone
PubChem CID120572115
Molecular FormulaC16H31N3O3S
Molecular Weight345.51 g/mol
Exact Mass345.21
IUPAC Name(1-butylsulfonylpiperidin-4-yl)-(2,3-dimethylpiperazin-1-yl)methanone
SMILESCCCCS(=O)(=O)N1CCC(C(=O)N2CCNC(C)C2C)CC1
InChIInChI=1S/C16H31N3O3S/c1-4-5-12-23(21,22)18-9-6-15(7-10-18)16(20)19-11-8-17-13(2)14(19)3/h13-15,17H,4-12H2,1-3H3
InChIKeyRWRUKWMSDIRLHW-UHFFFAOYSA-N
XLogP1.04
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.51
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-butylsulfonylpiperidine-4-carbonyl)piperidine-2-carboxylic acid
CID 75428768
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(1-butylsulfonylpiperidin-4-yl)methanone
CID 60611038
(2,3-dimethylpiperazin-1-yl)-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]methanone
CID 120571063
(3S,4S)-1-(1-butylsulfonylpiperidine-4-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 120952490
[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]-(2,3-dimethylpiperazin-1-yl)methanone
CID 120573054
1-butylsulfonylpiperidine-4-carbothioamide
CID 39364305
1-(2,3-dimethylpiperazin-1-yl)-2-propylsulfonylethanone
CID 120572516
2-[(1-butylsulfonylpiperidine-4-carbonyl)-methylamino]acetic acid
CID 119171791
4-(2,3-dimethylpiperazine-1-carbonyl)piperidin-2-one
CID 120572888
N-(1-butylsulfonylpiperidin-4-yl)cyclopropanecarboxamide
CID 110823079
1-butylsulfonyl-N-(2-piperazin-1-ylethyl)piperidine-4-carboxamide
CID 119446203
4-(2,3-dimethylpiperazine-1-carbonyl)-1-methylpiperidin-2-one;hydrochloride
CID 120572547

Frequently Asked Questions

What is the IUPAC name of (1-butylsulfonylpiperidin-4-yl)-(2,3-dimethylpiperazin-1-yl)methanone?
The IUPAC name of (1-butylsulfonylpiperidin-4-yl)-(2,3-dimethylpiperazin-1-yl)methanone (CID 120572115) is (1-butylsulfonylpiperidin-4-yl)-(2,3-dimethylpiperazin-1-yl)methanone.
What is the SMILES notation for (1-butylsulfonylpiperidin-4-yl)-(2,3-dimethylpiperazin-1-yl)methanone?
The canonical SMILES for (1-butylsulfonylpiperidin-4-yl)-(2,3-dimethylpiperazin-1-yl)methanone is CCCCS(=O)(=O)N1CCC(C(=O)N2CCNC(C)C2C)CC1.
What is the InChIKey of (1-butylsulfonylpiperidin-4-yl)-(2,3-dimethylpiperazin-1-yl)methanone?
The InChIKey is RWRUKWMSDIRLHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O3S/c1-4-5-12-23(21,22)18-9-6-15(7-10-18)16(20)19-11-8-17-13(2)14(19)3/h13-15,17H,4-12H2,1-3H3.
What are the key properties of (1-butylsulfonylpiperidin-4-yl)-(2,3-dimethylpiperazin-1-yl)methanone?
(1-butylsulfonylpiperidin-4-yl)-(2,3-dimethylpiperazin-1-yl)methanone has a molecular weight of 345.51 g/mol, XLogP of 1.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butylsulfonylpiperidin-4-yl)-(2,3-dimethylpiperazin-1-yl)methanone is sourced from PubChem (CID 120572115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).