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

C19H28N2O3S — CID 124833918

IUPACN-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide
SMILESCc1ccccc1N(CCCC(=O)N[C@@H]1C[C@H]2CC[C@H]1C2)S(C)(=O)=O
InChIInChI=1S/C19H28N2O3S/c1-14-6-3-4-7-18(14)21(25(2,23)24)11-5-8-19(22)20-17-13-15-9-10-16(17)12-15/h3-4,6-7,15-17H,5,8-13H2,1-2H3,(H,20,22)/t15-,16-,17+/m0/s1
InChIKeyHUBWJBSVWWGZCW-YESZJQIVSA-N
MW364.51 g/mol
LogP2.85
Rot. Bonds7

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

N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide (PubChem CID 124833918) has the molecular formula C19H28N2O3S and a molecular weight of 364.51 g/mol. Its IUPAC name is N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide
PubChem CID124833918
Molecular FormulaC19H28N2O3S
Molecular Weight364.51 g/mol
Exact Mass364.18
IUPAC NameN-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide
SMILESCc1ccccc1N(CCCC(=O)N[C@@H]1C[C@H]2CC[C@H]1C2)S(C)(=O)=O
InChIInChI=1S/C19H28N2O3S/c1-14-6-3-4-7-18(14)21(25(2,23)24)11-5-8-19(22)20-17-13-15-9-10-16(17)12-15/h3-4,6-7,15-17H,5,8-13H2,1-2H3,(H,20,22)/t15-,16-,17+/m0/s1
InChIKeyHUBWJBSVWWGZCW-YESZJQIVSA-N
XLogP2.85
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.51
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide?
The IUPAC name of N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide (CID 124833918) is N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide is Cc1ccccc1N(CCCC(=O)N[C@@H]1C[C@H]2CC[C@H]1C2)S(C)(=O)=O.
What is the InChIKey of N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide?
The InChIKey is HUBWJBSVWWGZCW-YESZJQIVSA-N. The full InChI is InChI=1S/C19H28N2O3S/c1-14-6-3-4-7-18(14)21(25(2,23)24)11-5-8-19(22)20-17-13-15-9-10-16(17)12-15/h3-4,6-7,15-17H,5,8-13H2,1-2H3,(H,20,22)/t15-,16-,17+/m0/s1.
What are the key properties of N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide?
N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide has a molecular weight of 364.51 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 124833918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).