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

C18H24N2O4S — CID 1243640

IUPAC2-(3-acetyl-N-methylsulfonylanilino)-N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide
SMILESCC(=O)c1cccc(N(CC(=O)N[C@H]2C[C@H]3CC[C@@H]2C3)S(C)(=O)=O)c1
InChIInChI=1S/C18H24N2O4S/c1-12(21)14-4-3-5-16(10-14)20(25(2,23)24)11-18(22)19-17-9-13-6-7-15(17)8-13/h3-5,10,13,15,17H,6-9,11H2,1-2H3,(H,19,22)/t13-,15+,17-/m0/s1
InChIKeyAQUHYYGXVTUYLQ-LXZKKBNFSA-N
MW364.47 g/mol
LogP1.96
Rot. Bonds6

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

2-(3-acetyl-N-methylsulfonylanilino)-N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide (PubChem CID 1243640) has the molecular formula C18H24N2O4S and a molecular weight of 364.47 g/mol. Its IUPAC name is 2-(3-acetyl-N-methylsulfonylanilino)-N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide.

Molecular Properties

Compound Name2-(3-acetyl-N-methylsulfonylanilino)-N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide
PubChem CID1243640
Molecular FormulaC18H24N2O4S
Molecular Weight364.47 g/mol
Exact Mass364.15
IUPAC Name2-(3-acetyl-N-methylsulfonylanilino)-N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide
SMILESCC(=O)c1cccc(N(CC(=O)N[C@H]2C[C@H]3CC[C@@H]2C3)S(C)(=O)=O)c1
InChIInChI=1S/C18H24N2O4S/c1-12(21)14-4-3-5-16(10-14)20(25(2,23)24)11-18(22)19-17-9-13-6-7-15(17)8-13/h3-5,10,13,15,17H,6-9,11H2,1-2H3,(H,19,22)/t13-,15+,17-/m0/s1
InChIKeyAQUHYYGXVTUYLQ-LXZKKBNFSA-N
XLogP1.96
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3-chloro-N-methylsulfonylanilino)acetamide
CID 98123181
N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3-methoxy-N-methylsulfonylanilino)acetamide
CID 1208615
N-(2-bicyclo[2.2.1]heptanyl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 2950205
N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)acetamide
CID 7031515
N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-methyl-N-methylsulfonylanilino)acetamide
CID 124834503
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,4S)-2-bicyclo[2.2.1]heptanyl]-2-(N-methylsulfonyl-4-propan-2-ylanilino)acetamide
CID 27209460
N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(2,3-dimethyl-N-methylsulfonylanilino)acetamide
CID 124775916
N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 6554150
N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(2-chloro-N-methylsulfonylanilino)acetamide
CID 23231964
N-(2-bicyclo[2.2.1]heptanyl)-2-(2-chloro-N-methylsulfonylanilino)acetamide
CID 2892492

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetyl-N-methylsulfonylanilino)-N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide?
The IUPAC name of 2-(3-acetyl-N-methylsulfonylanilino)-N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide (CID 1243640) is 2-(3-acetyl-N-methylsulfonylanilino)-N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide.
What is the SMILES notation for 2-(3-acetyl-N-methylsulfonylanilino)-N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide?
The canonical SMILES for 2-(3-acetyl-N-methylsulfonylanilino)-N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide is CC(=O)c1cccc(N(CC(=O)N[C@H]2C[C@H]3CC[C@@H]2C3)S(C)(=O)=O)c1.
What is the InChIKey of 2-(3-acetyl-N-methylsulfonylanilino)-N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide?
The InChIKey is AQUHYYGXVTUYLQ-LXZKKBNFSA-N. The full InChI is InChI=1S/C18H24N2O4S/c1-12(21)14-4-3-5-16(10-14)20(25(2,23)24)11-18(22)19-17-9-13-6-7-15(17)8-13/h3-5,10,13,15,17H,6-9,11H2,1-2H3,(H,19,22)/t13-,15+,17-/m0/s1.
What are the key properties of 2-(3-acetyl-N-methylsulfonylanilino)-N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide?
2-(3-acetyl-N-methylsulfonylanilino)-N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide has a molecular weight of 364.47 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetyl-N-methylsulfonylanilino)-N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide is sourced from PubChem (CID 1243640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).