1-(butan-2-ylamino)-3-(1-methylsulfonylpiperidin-3-yl)propan-2-one

C13H26N2O3S — CID 116556123

IUPAC1-(butan-2-ylamino)-3-(1-methylsulfonylpiperidin-3-yl)propan-2-one
SMILESCCC(C)NCC(=O)CC1CCCN(S(C)(=O)=O)C1
InChIInChI=1S/C13H26N2O3S/c1-4-11(2)14-9-13(16)8-12-6-5-7-15(10-12)19(3,17)18/h11-12,14H,4-10H2,1-3H3
InChIKeyCNQPIWYBLKJTHZ-UHFFFAOYSA-N
MW290.43 g/mol
LogP1.01
Rot. Bonds7

About 1-(butan-2-ylamino)-3-(1-methylsulfonylpiperidin-3-yl)propan-2-one

1-(butan-2-ylamino)-3-(1-methylsulfonylpiperidin-3-yl)propan-2-one (PubChem CID 116556123) has the molecular formula C13H26N2O3S and a molecular weight of 290.43 g/mol. Its IUPAC name is 1-(butan-2-ylamino)-3-(1-methylsulfonylpiperidin-3-yl)propan-2-one.

Molecular Properties

Compound Name1-(butan-2-ylamino)-3-(1-methylsulfonylpiperidin-3-yl)propan-2-one
PubChem CID116556123
Molecular FormulaC13H26N2O3S
Molecular Weight290.43 g/mol
Exact Mass290.17
IUPAC Name1-(butan-2-ylamino)-3-(1-methylsulfonylpiperidin-3-yl)propan-2-one
SMILESCCC(C)NCC(=O)CC1CCCN(S(C)(=O)=O)C1
InChIInChI=1S/C13H26N2O3S/c1-4-11(2)14-9-13(16)8-12-6-5-7-15(10-12)19(3,17)18/h11-12,14H,4-10H2,1-3H3
InChIKeyCNQPIWYBLKJTHZ-UHFFFAOYSA-N
XLogP1.01
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(ethylamino)-3-(1-methylsulfonylpiperidin-3-yl)propan-2-one
CID 116562490
4,5,5-trimethyl-1-(1-methylsulfonylpiperidin-3-yl)hexan-2-one
CID 115784270
4,4-dimethyl-1-(1-methylsulfonylpiperidin-3-yl)pentan-2-one
CID 79611561
N-ethyl-1-(1-methylsulfonylpiperidin-3-yl)propan-2-amine
CID 79611008
methyl 2-(1-methylsulfonylpiperidin-3-yl)acetate
CID 106942546
2-[(1-methylsulfonylpiperidin-3-yl)methylamino]propanoic acid
CID 79609766
(2S)-2-[(1-methylsulfonylpiperidin-3-yl)methylamino]propanoic acid
CID 83194002
4-(tert-butylamino)-1-(1-methylsulfonylpiperidin-3-yl)butan-2-one
CID 116557871
N-[(1-methylsulfonylpiperidin-3-yl)methyl]propan-1-amine
CID 63878581
3-amino-5-methyl-1-(1-methylsulfonylpiperidin-3-yl)hexan-2-one
CID 116553484
2-[(1-methylsulfonylpiperidin-3-yl)methylamino]propane-1,3-diol
CID 79609730
3-amino-3-methyl-1-(1-methylsulfonylpiperidin-3-yl)butan-2-one
CID 116560110

Frequently Asked Questions

What is the IUPAC name of 1-(butan-2-ylamino)-3-(1-methylsulfonylpiperidin-3-yl)propan-2-one?
The IUPAC name of 1-(butan-2-ylamino)-3-(1-methylsulfonylpiperidin-3-yl)propan-2-one (CID 116556123) is 1-(butan-2-ylamino)-3-(1-methylsulfonylpiperidin-3-yl)propan-2-one.
What is the SMILES notation for 1-(butan-2-ylamino)-3-(1-methylsulfonylpiperidin-3-yl)propan-2-one?
The canonical SMILES for 1-(butan-2-ylamino)-3-(1-methylsulfonylpiperidin-3-yl)propan-2-one is CCC(C)NCC(=O)CC1CCCN(S(C)(=O)=O)C1.
What is the InChIKey of 1-(butan-2-ylamino)-3-(1-methylsulfonylpiperidin-3-yl)propan-2-one?
The InChIKey is CNQPIWYBLKJTHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3S/c1-4-11(2)14-9-13(16)8-12-6-5-7-15(10-12)19(3,17)18/h11-12,14H,4-10H2,1-3H3.
What are the key properties of 1-(butan-2-ylamino)-3-(1-methylsulfonylpiperidin-3-yl)propan-2-one?
1-(butan-2-ylamino)-3-(1-methylsulfonylpiperidin-3-yl)propan-2-one has a molecular weight of 290.43 g/mol, XLogP of 1.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(butan-2-ylamino)-3-(1-methylsulfonylpiperidin-3-yl)propan-2-one is sourced from PubChem (CID 116556123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).