[4-(3-pyridin-4-ylpropylsulfonyl)piperidin-1-yl] 2,2-dimethylpropanoate

C18H28N2O4S — CID 174542288

IUPAC[4-(3-pyridin-4-ylpropylsulfonyl)piperidin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CCC(S(=O)(=O)CCCc2ccncc2)CC1
InChIInChI=1S/C18H28N2O4S/c1-18(2,3)17(21)24-20-12-8-16(9-13-20)25(22,23)14-4-5-15-6-10-19-11-7-15/h6-7,10-11,16H,4-5,8-9,12-14H2,1-3H3
InChIKeyIXVPZXUEZSRXCX-UHFFFAOYSA-N
MW368.50 g/mol
LogP2.40
Rot. Bonds6

About [4-(3-pyridin-4-ylpropylsulfonyl)piperidin-1-yl] 2,2-dimethylpropanoate

[4-(3-pyridin-4-ylpropylsulfonyl)piperidin-1-yl] 2,2-dimethylpropanoate (PubChem CID 174542288) has the molecular formula C18H28N2O4S and a molecular weight of 368.50 g/mol. Its IUPAC name is [4-(3-pyridin-4-ylpropylsulfonyl)piperidin-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-(3-pyridin-4-ylpropylsulfonyl)piperidin-1-yl] 2,2-dimethylpropanoate
PubChem CID174542288
Molecular FormulaC18H28N2O4S
Molecular Weight368.50 g/mol
Exact Mass368.18
IUPAC Name[4-(3-pyridin-4-ylpropylsulfonyl)piperidin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CCC(S(=O)(=O)CCCc2ccncc2)CC1
InChIInChI=1S/C18H28N2O4S/c1-18(2,3)17(21)24-20-12-8-16(9-13-20)25(22,23)14-4-5-15-6-10-19-11-7-15/h6-7,10-11,16H,4-5,8-9,12-14H2,1-3H3
InChIKeyIXVPZXUEZSRXCX-UHFFFAOYSA-N
XLogP2.40
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(3-pyridin-4-ylpropylsulfonyl)piperidin-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [4-(3-pyridin-4-ylpropylsulfonyl)piperidin-1-yl] 2,2-dimethylpropanoate (CID 174542288) is [4-(3-pyridin-4-ylpropylsulfonyl)piperidin-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-(3-pyridin-4-ylpropylsulfonyl)piperidin-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-(3-pyridin-4-ylpropylsulfonyl)piperidin-1-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)ON1CCC(S(=O)(=O)CCCc2ccncc2)CC1.
What is the InChIKey of [4-(3-pyridin-4-ylpropylsulfonyl)piperidin-1-yl] 2,2-dimethylpropanoate?
The InChIKey is IXVPZXUEZSRXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O4S/c1-18(2,3)17(21)24-20-12-8-16(9-13-20)25(22,23)14-4-5-15-6-10-19-11-7-15/h6-7,10-11,16H,4-5,8-9,12-14H2,1-3H3.
What are the key properties of [4-(3-pyridin-4-ylpropylsulfonyl)piperidin-1-yl] 2,2-dimethylpropanoate?
[4-(3-pyridin-4-ylpropylsulfonyl)piperidin-1-yl] 2,2-dimethylpropanoate has a molecular weight of 368.50 g/mol, XLogP of 2.40, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-pyridin-4-ylpropylsulfonyl)piperidin-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174542288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).