2-(azocan-1-yl)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]acetamide

C18H28N2O3S — CID 125442415

IUPAC2-(azocan-1-yl)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]acetamide
SMILESC[C@@H](NC(=O)CN1CCCCCCC1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C18H28N2O3S/c1-15(16-8-10-17(11-9-16)24(2,22)23)19-18(21)14-20-12-6-4-3-5-7-13-20/h8-11,15H,3-7,12-14H2,1-2H3,(H,19,21)/t15-/m1/s1
InChIKeyGMEFWFCYQFRCLJ-OAHLLOKOSA-N
MW352.50 g/mol
LogP2.53
Rot. Bonds5

About 2-(azocan-1-yl)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]acetamide

2-(azocan-1-yl)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]acetamide (PubChem CID 125442415) has the molecular formula C18H28N2O3S and a molecular weight of 352.50 g/mol. Its IUPAC name is 2-(azocan-1-yl)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(azocan-1-yl)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]acetamide
PubChem CID125442415
Molecular FormulaC18H28N2O3S
Molecular Weight352.50 g/mol
Exact Mass352.18
IUPAC Name2-(azocan-1-yl)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]acetamide
SMILESC[C@@H](NC(=O)CN1CCCCCCC1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C18H28N2O3S/c1-15(16-8-10-17(11-9-16)24(2,22)23)19-18(21)14-20-12-6-4-3-5-7-13-20/h8-11,15H,3-7,12-14H2,1-2H3,(H,19,21)/t15-/m1/s1
InChIKeyGMEFWFCYQFRCLJ-OAHLLOKOSA-N
XLogP2.53
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]propanamide
CID 92510485
2-(azocan-1-yl)-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]acetamide
CID 8583647
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]propanamide
CID 40938284
2-(1,4-diazepan-1-yl)-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide
CID 81356922
N-[1-(4-chlorophenyl)ethyl]-2-(4-sulfamoylpiperazin-1-yl)acetamide
CID 86919652
N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]cyclopropanecarboxamide
CID 36687848
N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-2-(9-oxoacridin-10-yl)acetamide
CID 30044158
2-(azocan-1-yl)-N-(3-methylsulfonylphenyl)acetamide
CID 8680067
4-(2,2-difluoroethyl)-N-[1-(4-methylsulfonylphenyl)ethyl]piperazine-1-carboxamide
CID 49122258
N-[(1S)-1-(4-bromophenyl)ethyl]-2-(1,4-diazepan-1-yl)acetamide
CID 81359839
N-[1-(4-chlorophenyl)ethyl]-2-[4-(methanesulfonamido)piperidin-1-yl]acetamide
CID 86914573
2-(4-bromophenyl)-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide
CID 18096212

Frequently Asked Questions

What is the IUPAC name of 2-(azocan-1-yl)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]acetamide?
The IUPAC name of 2-(azocan-1-yl)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]acetamide (CID 125442415) is 2-(azocan-1-yl)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-(azocan-1-yl)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]acetamide?
The canonical SMILES for 2-(azocan-1-yl)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]acetamide is C[C@@H](NC(=O)CN1CCCCCCC1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 2-(azocan-1-yl)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]acetamide?
The InChIKey is GMEFWFCYQFRCLJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H28N2O3S/c1-15(16-8-10-17(11-9-16)24(2,22)23)19-18(21)14-20-12-6-4-3-5-7-13-20/h8-11,15H,3-7,12-14H2,1-2H3,(H,19,21)/t15-/m1/s1.
What are the key properties of 2-(azocan-1-yl)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]acetamide?
2-(azocan-1-yl)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]acetamide has a molecular weight of 352.50 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azocan-1-yl)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]acetamide is sourced from PubChem (CID 125442415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).