2-(4-methyl-N-methylsulfonylanilino)-N-[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide

C16H22N2O4S — CID 133266803

IUPAC2-(4-methyl-N-methylsulfonylanilino)-N-[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide
SMILESCc1ccc(N(CC(=O)N[C@@H]2C[C@H]3OCC[C@@H]23)S(C)(=O)=O)cc1
InChIInChI=1S/C16H22N2O4S/c1-11-3-5-12(6-4-11)18(23(2,20)21)10-16(19)17-14-9-15-13(14)7-8-22-15/h3-6,13-15H,7-10H2,1-2H3,(H,17,19)/t13-,14+,15+/m0/s1
InChIKeyDBTNXXSYBYWBKQ-RRFJBIMHSA-N
MW338.43 g/mol
LogP1.05
Rot. Bonds5

About 2-(4-methyl-N-methylsulfonylanilino)-N-[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide

2-(4-methyl-N-methylsulfonylanilino)-N-[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide (PubChem CID 133266803) has the molecular formula C16H22N2O4S and a molecular weight of 338.43 g/mol. Its IUPAC name is 2-(4-methyl-N-methylsulfonylanilino)-N-[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide.

Molecular Properties

Compound Name2-(4-methyl-N-methylsulfonylanilino)-N-[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide
PubChem CID133266803
Molecular FormulaC16H22N2O4S
Molecular Weight338.43 g/mol
Exact Mass338.13
IUPAC Name2-(4-methyl-N-methylsulfonylanilino)-N-[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide
SMILESCc1ccc(N(CC(=O)N[C@@H]2C[C@H]3OCC[C@@H]23)S(C)(=O)=O)cc1
InChIInChI=1S/C16H22N2O4S/c1-11-3-5-12(6-4-11)18(23(2,20)21)10-16(19)17-14-9-15-13(14)7-8-22-15/h3-6,13-15H,7-10H2,1-2H3,(H,17,19)/t13-,14+,15+/m0/s1
InChIKeyDBTNXXSYBYWBKQ-RRFJBIMHSA-N
XLogP1.05
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R,5R,6S,7R)-6-amino-2-oxabicyclo[3.2.0]heptan-7-yl]-2-(4-methyl-N-methylsulfonylanilino)acetamide
CID 91778611
N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-methyl-N-methylsulfonylanilino)acetamide
CID 124834503
2-(4-methyl-N-methylsulfonylanilino)-N-(1,2,3,4-tetrahydronaphthalen-2-yl)acetamide
CID 91832960
N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(4-chloro-N-methylsulfonylanilino)acetamide
CID 154808462
N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-fluoro-N-methylsulfonylanilino)acetamide
CID 124833793
2-(4-acetamido-N-methylsulfonylanilino)-N-(4-methylphenyl)acetamide
CID 113155819
N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)acetamide
CID 7031515
N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(N-methylsulfonyl-4-propan-2-ylanilino)acetamide
CID 27209460
N-cyclopropyl-2-[4-(diethylamino)-N-methylsulfonylanilino]acetamide
CID 113156212
N-(2-methylbutan-2-yl)-2-(4-methyl-N-methylsulfonylanilino)acetamide
CID 30218239
N-butan-2-yl-2-(4-methyl-N-methylsulfonylanilino)acetamide
CID 3800769
N-(4-methylphenyl)-2-[N-methylsulfonyl-4-(morpholine-4-carbonyl)anilino]acetamide
CID 30258077

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-N-methylsulfonylanilino)-N-[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide?
The IUPAC name of 2-(4-methyl-N-methylsulfonylanilino)-N-[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide (CID 133266803) is 2-(4-methyl-N-methylsulfonylanilino)-N-[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide.
What is the SMILES notation for 2-(4-methyl-N-methylsulfonylanilino)-N-[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide?
The canonical SMILES for 2-(4-methyl-N-methylsulfonylanilino)-N-[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide is Cc1ccc(N(CC(=O)N[C@@H]2C[C@H]3OCC[C@@H]23)S(C)(=O)=O)cc1.
What is the InChIKey of 2-(4-methyl-N-methylsulfonylanilino)-N-[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide?
The InChIKey is DBTNXXSYBYWBKQ-RRFJBIMHSA-N. The full InChI is InChI=1S/C16H22N2O4S/c1-11-3-5-12(6-4-11)18(23(2,20)21)10-16(19)17-14-9-15-13(14)7-8-22-15/h3-6,13-15H,7-10H2,1-2H3,(H,17,19)/t13-,14+,15+/m0/s1.
What are the key properties of 2-(4-methyl-N-methylsulfonylanilino)-N-[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide?
2-(4-methyl-N-methylsulfonylanilino)-N-[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide has a molecular weight of 338.43 g/mol, XLogP of 1.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-N-methylsulfonylanilino)-N-[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide is sourced from PubChem (CID 133266803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).