N-[1-(4-methylsulfonylphenyl)ethyl]-4-azatricyclo[4.3.1.13,8]undecane-4-carboxamide

C20H28N2O3S — CID 75418181

IUPACN-[1-(4-methylsulfonylphenyl)ethyl]-4-azatricyclo[4.3.1.13,8]undecane-4-carboxamide
SMILESCC(NC(=O)N1CC2CC3CC(C2)CC1C3)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C20H28N2O3S/c1-13(17-3-5-19(6-4-17)26(2,24)25)21-20(23)22-12-16-8-14-7-15(9-16)11-18(22)10-14/h3-6,13-16,18H,7-12H2,1-2H3,(H,21,23)
InChIKeyMHRLVOWBEJNULT-UHFFFAOYSA-N
MW376.52 g/mol
LogP3.37
Rot. Bonds3

About N-[1-(4-methylsulfonylphenyl)ethyl]-4-azatricyclo[4.3.1.13,8]undecane-4-carboxamide

N-[1-(4-methylsulfonylphenyl)ethyl]-4-azatricyclo[4.3.1.13,8]undecane-4-carboxamide (PubChem CID 75418181) has the molecular formula C20H28N2O3S and a molecular weight of 376.52 g/mol. Its IUPAC name is N-[1-(4-methylsulfonylphenyl)ethyl]-4-azatricyclo[4.3.1.13,8]undecane-4-carboxamide.

Molecular Properties

Compound NameN-[1-(4-methylsulfonylphenyl)ethyl]-4-azatricyclo[4.3.1.13,8]undecane-4-carboxamide
PubChem CID75418181
Molecular FormulaC20H28N2O3S
Molecular Weight376.52 g/mol
Exact Mass376.18
IUPAC NameN-[1-(4-methylsulfonylphenyl)ethyl]-4-azatricyclo[4.3.1.13,8]undecane-4-carboxamide
SMILESCC(NC(=O)N1CC2CC3CC(C2)CC1C3)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C20H28N2O3S/c1-13(17-3-5-19(6-4-17)26(2,24)25)21-20(23)22-12-16-8-14-7-15(9-16)11-18(22)10-14/h3-6,13-16,18H,7-12H2,1-2H3,(H,21,23)
InChIKeyMHRLVOWBEJNULT-UHFFFAOYSA-N
XLogP3.37
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.52
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

trans-(1R,2R)-2-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-1-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]cyclopropane-1,2-dicarboxamide
CID 124782893
N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]cyclopropanecarboxamide
CID 36687848
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[1-(4-methylsulfonylphenyl)ethyl]benzamide
CID 45354544
N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]propanamide
CID 92510485
1-(1-cyclopropylethyl)-3-[1-(4-methylsulfonylphenyl)ethyl]urea
CID 134001825
4-(2,2-difluoroethyl)-N-[1-(4-methylsulfonylphenyl)ethyl]piperazine-1-carboxamide
CID 49122258
(2R)-2-amino-N-[1-(4-methylsulfonylphenyl)ethyl]propanamide;hydrochloride
CID 119274664
3-(1-adamantylcarbamoylamino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]propanamide
CID 26958401
1-ethyl-3-[1-(4-methylsulfonylphenyl)ethyl]urea
CID 4126910
2-azabicyclo[2.2.1]heptan-2-yl-(4-methylsulfonylphenyl)methanone
CID 47318080
2-(azocan-1-yl)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]acetamide
CID 125442415
1-[2-[hydroxy-(4-methylsulfonylphenyl)methyl]aziridin-1-yl]ethanone
CID 175042279

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methylsulfonylphenyl)ethyl]-4-azatricyclo[4.3.1.13,8]undecane-4-carboxamide?
The IUPAC name of N-[1-(4-methylsulfonylphenyl)ethyl]-4-azatricyclo[4.3.1.13,8]undecane-4-carboxamide (CID 75418181) is N-[1-(4-methylsulfonylphenyl)ethyl]-4-azatricyclo[4.3.1.13,8]undecane-4-carboxamide.
What is the SMILES notation for N-[1-(4-methylsulfonylphenyl)ethyl]-4-azatricyclo[4.3.1.13,8]undecane-4-carboxamide?
The canonical SMILES for N-[1-(4-methylsulfonylphenyl)ethyl]-4-azatricyclo[4.3.1.13,8]undecane-4-carboxamide is CC(NC(=O)N1CC2CC3CC(C2)CC1C3)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of N-[1-(4-methylsulfonylphenyl)ethyl]-4-azatricyclo[4.3.1.13,8]undecane-4-carboxamide?
The InChIKey is MHRLVOWBEJNULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3S/c1-13(17-3-5-19(6-4-17)26(2,24)25)21-20(23)22-12-16-8-14-7-15(9-16)11-18(22)10-14/h3-6,13-16,18H,7-12H2,1-2H3,(H,21,23).
What are the key properties of N-[1-(4-methylsulfonylphenyl)ethyl]-4-azatricyclo[4.3.1.13,8]undecane-4-carboxamide?
N-[1-(4-methylsulfonylphenyl)ethyl]-4-azatricyclo[4.3.1.13,8]undecane-4-carboxamide has a molecular weight of 376.52 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methylsulfonylphenyl)ethyl]-4-azatricyclo[4.3.1.13,8]undecane-4-carboxamide is sourced from PubChem (CID 75418181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).