N-(2-bicyclo[2.2.1]heptanyl)-4-(3,5-dimethyl-N-methylsulfonylanilino)butanamide

C20H30N2O3S — CID 53288636

IUPACN-(2-bicyclo[2.2.1]heptanyl)-4-(3,5-dimethyl-N-methylsulfonylanilino)butanamide
SMILESCc1cc(C)cc(N(CCCC(=O)NC2CC3CCC2C3)S(C)(=O)=O)c1
InChIInChI=1S/C20H30N2O3S/c1-14-9-15(2)11-18(10-14)22(26(3,24)25)8-4-5-20(23)21-19-13-16-6-7-17(19)12-16/h9-11,16-17,19H,4-8,12-13H2,1-3H3,(H,21,23)
InChIKeySBTLZFQJXHDLCA-UHFFFAOYSA-N
MW378.54 g/mol
LogP3.15
Rot. Bonds7

About N-(2-bicyclo[2.2.1]heptanyl)-4-(3,5-dimethyl-N-methylsulfonylanilino)butanamide

N-(2-bicyclo[2.2.1]heptanyl)-4-(3,5-dimethyl-N-methylsulfonylanilino)butanamide (PubChem CID 53288636) has the molecular formula C20H30N2O3S and a molecular weight of 378.54 g/mol. Its IUPAC name is N-(2-bicyclo[2.2.1]heptanyl)-4-(3,5-dimethyl-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-(2-bicyclo[2.2.1]heptanyl)-4-(3,5-dimethyl-N-methylsulfonylanilino)butanamide
PubChem CID53288636
Molecular FormulaC20H30N2O3S
Molecular Weight378.54 g/mol
Exact Mass378.20
IUPAC NameN-(2-bicyclo[2.2.1]heptanyl)-4-(3,5-dimethyl-N-methylsulfonylanilino)butanamide
SMILESCc1cc(C)cc(N(CCCC(=O)NC2CC3CCC2C3)S(C)(=O)=O)c1
InChIInChI=1S/C20H30N2O3S/c1-14-9-15(2)11-18(10-14)22(26(3,24)25)8-4-5-20(23)21-19-13-16-6-7-17(19)12-16/h9-11,16-17,19H,4-8,12-13H2,1-3H3,(H,21,23)
InChIKeySBTLZFQJXHDLCA-UHFFFAOYSA-N
XLogP3.15
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.54
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)acetamide
CID 7031515
N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide
CID 124833918
N-(2-bicyclo[2.2.1]heptanyl)-4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanamide
CID 53280914
N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanamide
CID 124834165
N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
CID 124832667
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-(2,4-dimethyl-N-methylsulfonylanilino)acetamide
CID 1208576
N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-fluoro-N-methylsulfonylanilino)acetamide
CID 124833793
methyl 4-(3,5-dimethyl-N-methylsulfonylanilino)butanoate
CID 91671548
N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetamide
CID 6974321
4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2S)-pentan-2-yl]butanamide
CID 100539205
N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(4-chloro-N-methylsulfonylanilino)acetamide
CID 154808462

Frequently Asked Questions

What is the IUPAC name of N-(2-bicyclo[2.2.1]heptanyl)-4-(3,5-dimethyl-N-methylsulfonylanilino)butanamide?
The IUPAC name of N-(2-bicyclo[2.2.1]heptanyl)-4-(3,5-dimethyl-N-methylsulfonylanilino)butanamide (CID 53288636) is N-(2-bicyclo[2.2.1]heptanyl)-4-(3,5-dimethyl-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-(2-bicyclo[2.2.1]heptanyl)-4-(3,5-dimethyl-N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-(2-bicyclo[2.2.1]heptanyl)-4-(3,5-dimethyl-N-methylsulfonylanilino)butanamide is Cc1cc(C)cc(N(CCCC(=O)NC2CC3CCC2C3)S(C)(=O)=O)c1.
What is the InChIKey of N-(2-bicyclo[2.2.1]heptanyl)-4-(3,5-dimethyl-N-methylsulfonylanilino)butanamide?
The InChIKey is SBTLZFQJXHDLCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O3S/c1-14-9-15(2)11-18(10-14)22(26(3,24)25)8-4-5-20(23)21-19-13-16-6-7-17(19)12-16/h9-11,16-17,19H,4-8,12-13H2,1-3H3,(H,21,23).
What are the key properties of N-(2-bicyclo[2.2.1]heptanyl)-4-(3,5-dimethyl-N-methylsulfonylanilino)butanamide?
N-(2-bicyclo[2.2.1]heptanyl)-4-(3,5-dimethyl-N-methylsulfonylanilino)butanamide has a molecular weight of 378.54 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bicyclo[2.2.1]heptanyl)-4-(3,5-dimethyl-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 53288636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).