N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)acetamide

C18H26N2O3S — CID 7031515

IUPACN-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)acetamide
SMILESCc1cc(C)cc(N(CC(=O)N[C@H]2C[C@@H]3CC[C@@H]2C3)S(C)(=O)=O)c1
InChIInChI=1S/C18H26N2O3S/c1-12-6-13(2)8-16(7-12)20(24(3,22)23)11-18(21)19-17-10-14-4-5-15(17)9-14/h6-8,14-15,17H,4-5,9-11H2,1-3H3,(H,19,21)/t14-,15-,17+/m1/s1
InChIKeyXHDWXPWAVCSDNI-INMHGKMJSA-N
MW350.48 g/mol
LogP2.37
Rot. Bonds5

About N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)acetamide

N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)acetamide (PubChem CID 7031515) has the molecular formula C18H26N2O3S and a molecular weight of 350.48 g/mol. Its IUPAC name is N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)acetamide
PubChem CID7031515
Molecular FormulaC18H26N2O3S
Molecular Weight350.48 g/mol
Exact Mass350.17
IUPAC NameN-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)acetamide
SMILESCc1cc(C)cc(N(CC(=O)N[C@H]2C[C@@H]3CC[C@@H]2C3)S(C)(=O)=O)c1
InChIInChI=1S/C18H26N2O3S/c1-12-6-13(2)8-16(7-12)20(24(3,22)23)11-18(21)19-17-10-14-4-5-15(17)9-14/h6-8,14-15,17H,4-5,9-11H2,1-3H3,(H,19,21)/t14-,15-,17+/m1/s1
InChIKeyXHDWXPWAVCSDNI-INMHGKMJSA-N
XLogP2.37
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)acetamide with MolForge

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Related Compounds

N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-methyl-N-methylsulfonylanilino)acetamide
CID 124834503
N-(2-bicyclo[2.2.1]heptanyl)-4-(3,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 53288636
N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(2,4-dimethyl-N-methylsulfonylanilino)acetamide
CID 1208576
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
N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3-chloro-N-methylsulfonylanilino)acetamide
CID 98123181
N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetamide
CID 6974321
N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(N-methylsulfonyl-4-propan-2-ylanilino)acetamide
CID 27209460
2-(3-acetyl-N-methylsulfonylanilino)-N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide
CID 1243640
N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3-methoxy-N-methylsulfonylanilino)acetamide
CID 1208615
N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetamide
CID 1338404
N-(2-bicyclo[2.2.1]heptanyl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 2950205

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)acetamide?
The IUPAC name of N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)acetamide (CID 7031515) is N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)acetamide.
What is the SMILES notation for N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)acetamide?
The canonical SMILES for N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)acetamide is Cc1cc(C)cc(N(CC(=O)N[C@H]2C[C@@H]3CC[C@@H]2C3)S(C)(=O)=O)c1.
What is the InChIKey of N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)acetamide?
The InChIKey is XHDWXPWAVCSDNI-INMHGKMJSA-N. The full InChI is InChI=1S/C18H26N2O3S/c1-12-6-13(2)8-16(7-12)20(24(3,22)23)11-18(21)19-17-10-14-4-5-15(17)9-14/h6-8,14-15,17H,4-5,9-11H2,1-3H3,(H,19,21)/t14-,15-,17+/m1/s1.
What are the key properties of N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)acetamide?
N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)acetamide has a molecular weight of 350.48 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)acetamide is sourced from PubChem (CID 7031515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).