N-[3-[(3R,4S)-1-[2-(1,3-dioxan-2-yl)ethyl]-3,4-dimethylpiperidin-4-yl]phenyl]methanesulfonamide

C20H32N2O4S — CID 21355976

IUPACN-[3-[(3R,4S)-1-[2-(1,3-dioxan-2-yl)ethyl]-3,4-dimethylpiperidin-4-yl]phenyl]methanesulfonamide
SMILESC[C@H]1CN(CCC2OCCCO2)CC[C@]1(C)c1cccc(NS(C)(=O)=O)c1
InChIInChI=1S/C20H32N2O4S/c1-16-15-22(10-8-19-25-12-5-13-26-19)11-9-20(16,2)17-6-4-7-18(14-17)21-27(3,23)24/h4,6-7,14,16,19,21H,5,8-13,15H2,1-3H3/t16-,20-/m0/s1
InChIKeyYKNCQLIYDMCTLP-JXFKEZNVSA-N
MW396.55 g/mol
LogP2.81
Rot. Bonds6

About N-[3-[(3R,4S)-1-[2-(1,3-dioxan-2-yl)ethyl]-3,4-dimethylpiperidin-4-yl]phenyl]methanesulfonamide

N-[3-[(3R,4S)-1-[2-(1,3-dioxan-2-yl)ethyl]-3,4-dimethylpiperidin-4-yl]phenyl]methanesulfonamide (PubChem CID 21355976) has the molecular formula C20H32N2O4S and a molecular weight of 396.55 g/mol. Its IUPAC name is N-[3-[(3R,4S)-1-[2-(1,3-dioxan-2-yl)ethyl]-3,4-dimethylpiperidin-4-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(3R,4S)-1-[2-(1,3-dioxan-2-yl)ethyl]-3,4-dimethylpiperidin-4-yl]phenyl]methanesulfonamide
PubChem CID21355976
Molecular FormulaC20H32N2O4S
Molecular Weight396.55 g/mol
Exact Mass396.21
IUPAC NameN-[3-[(3R,4S)-1-[2-(1,3-dioxan-2-yl)ethyl]-3,4-dimethylpiperidin-4-yl]phenyl]methanesulfonamide
SMILESC[C@H]1CN(CCC2OCCCO2)CC[C@]1(C)c1cccc(NS(C)(=O)=O)c1
InChIInChI=1S/C20H32N2O4S/c1-16-15-22(10-8-19-25-12-5-13-26-19)11-9-20(16,2)17-6-4-7-18(14-17)21-27(3,23)24/h4,6-7,14,16,19,21H,5,8-13,15H2,1-3H3/t16-,20-/m0/s1
InChIKeyYKNCQLIYDMCTLP-JXFKEZNVSA-N
XLogP2.81
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.55
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(3R,4S)-1-[2-(1,3-dioxan-2-yl)ethyl]-3,4-dimethylpiperidin-4-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[(3R,4S)-1-[2-(1,3-dioxan-2-yl)ethyl]-3,4-dimethylpiperidin-4-yl]phenyl]methanesulfonamide (CID 21355976) is N-[3-[(3R,4S)-1-[2-(1,3-dioxan-2-yl)ethyl]-3,4-dimethylpiperidin-4-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[(3R,4S)-1-[2-(1,3-dioxan-2-yl)ethyl]-3,4-dimethylpiperidin-4-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[(3R,4S)-1-[2-(1,3-dioxan-2-yl)ethyl]-3,4-dimethylpiperidin-4-yl]phenyl]methanesulfonamide is C[C@H]1CN(CCC2OCCCO2)CC[C@]1(C)c1cccc(NS(C)(=O)=O)c1.
What is the InChIKey of N-[3-[(3R,4S)-1-[2-(1,3-dioxan-2-yl)ethyl]-3,4-dimethylpiperidin-4-yl]phenyl]methanesulfonamide?
The InChIKey is YKNCQLIYDMCTLP-JXFKEZNVSA-N. The full InChI is InChI=1S/C20H32N2O4S/c1-16-15-22(10-8-19-25-12-5-13-26-19)11-9-20(16,2)17-6-4-7-18(14-17)21-27(3,23)24/h4,6-7,14,16,19,21H,5,8-13,15H2,1-3H3/t16-,20-/m0/s1.
What are the key properties of N-[3-[(3R,4S)-1-[2-(1,3-dioxan-2-yl)ethyl]-3,4-dimethylpiperidin-4-yl]phenyl]methanesulfonamide?
N-[3-[(3R,4S)-1-[2-(1,3-dioxan-2-yl)ethyl]-3,4-dimethylpiperidin-4-yl]phenyl]methanesulfonamide has a molecular weight of 396.55 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3R,4S)-1-[2-(1,3-dioxan-2-yl)ethyl]-3,4-dimethylpiperidin-4-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 21355976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).