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

C17H24N2O3S — CID 124834503

IUPACN-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-methyl-N-methylsulfonylanilino)acetamide
SMILESCc1ccc(N(CC(=O)N[C@H]2C[C@H]3CC[C@H]2C3)S(C)(=O)=O)cc1
InChIInChI=1S/C17H24N2O3S/c1-12-3-7-15(8-4-12)19(23(2,21)22)11-17(20)18-16-10-13-5-6-14(16)9-13/h3-4,7-8,13-14,16H,5-6,9-11H2,1-2H3,(H,18,20)/t13-,14-,16-/m0/s1
InChIKeyYYQWIFANPSYRQD-DZKIICNBSA-N
MW336.46 g/mol
LogP2.07
Rot. Bonds5

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

N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-methyl-N-methylsulfonylanilino)acetamide (PubChem CID 124834503) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-methyl-N-methylsulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-methyl-N-methylsulfonylanilino)acetamide
PubChem CID124834503
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC NameN-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-methyl-N-methylsulfonylanilino)acetamide
SMILESCc1ccc(N(CC(=O)N[C@H]2C[C@H]3CC[C@H]2C3)S(C)(=O)=O)cc1
InChIInChI=1S/C17H24N2O3S/c1-12-3-7-15(8-4-12)19(23(2,21)22)11-17(20)18-16-10-13-5-6-14(16)9-13/h3-4,7-8,13-14,16H,5-6,9-11H2,1-2H3,(H,18,20)/t13-,14-,16-/m0/s1
InChIKeyYYQWIFANPSYRQD-DZKIICNBSA-N
XLogP2.07
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-methyl-N-methylsulfonylanilino)acetamide with MolForge

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Related Compounds

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,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-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(2,4-dimethyl-N-methylsulfonylanilino)acetamide
CID 1208576
N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 50898162
N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 98221561
N-(2-bicyclo[2.2.1]heptanyl)-2-(4-ethyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 2968026
N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetamide
CID 6547577
N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 2279197
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

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-methyl-N-methylsulfonylanilino)acetamide?
The IUPAC name of N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-methyl-N-methylsulfonylanilino)acetamide (CID 124834503) is N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-methyl-N-methylsulfonylanilino)acetamide.
What is the SMILES notation for N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-methyl-N-methylsulfonylanilino)acetamide?
The canonical SMILES for N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-methyl-N-methylsulfonylanilino)acetamide is Cc1ccc(N(CC(=O)N[C@H]2C[C@H]3CC[C@H]2C3)S(C)(=O)=O)cc1.
What is the InChIKey of N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-methyl-N-methylsulfonylanilino)acetamide?
The InChIKey is YYQWIFANPSYRQD-DZKIICNBSA-N. The full InChI is InChI=1S/C17H24N2O3S/c1-12-3-7-15(8-4-12)19(23(2,21)22)11-17(20)18-16-10-13-5-6-14(16)9-13/h3-4,7-8,13-14,16H,5-6,9-11H2,1-2H3,(H,18,20)/t13-,14-,16-/m0/s1.
What are the key properties of N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-methyl-N-methylsulfonylanilino)acetamide?
N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-methyl-N-methylsulfonylanilino)acetamide has a molecular weight of 336.46 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-methyl-N-methylsulfonylanilino)acetamide is sourced from PubChem (CID 124834503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).