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

C19H28N2O4S — CID 124832667

IUPACN-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
SMILESCOc1ccccc1N(CCCC(=O)N[C@@H]1C[C@H]2CC[C@H]1C2)S(C)(=O)=O
InChIInChI=1S/C19H28N2O4S/c1-25-18-7-4-3-6-17(18)21(26(2,23)24)11-5-8-19(22)20-16-13-14-9-10-15(16)12-14/h3-4,6-7,14-16H,5,8-13H2,1-2H3,(H,20,22)/t14-,15-,16+/m0/s1
InChIKeyYGSSGFJRPZTHHJ-HRCADAONSA-N
MW380.51 g/mol
LogP2.55
Rot. Bonds8

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

N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide (PubChem CID 124832667) has the molecular formula C19H28N2O4S and a molecular weight of 380.51 g/mol. Its IUPAC name is N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
PubChem CID124832667
Molecular FormulaC19H28N2O4S
Molecular Weight380.51 g/mol
Exact Mass380.18
IUPAC NameN-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
SMILESCOc1ccccc1N(CCCC(=O)N[C@@H]1C[C@H]2CC[C@H]1C2)S(C)(=O)=O
InChIInChI=1S/C19H28N2O4S/c1-25-18-7-4-3-6-17(18)21(26(2,23)24)11-5-8-19(22)20-16-13-14-9-10-15(16)12-14/h3-4,6-7,14-16H,5,8-13H2,1-2H3,(H,20,22)/t14-,15-,16+/m0/s1
InChIKeyYGSSGFJRPZTHHJ-HRCADAONSA-N
XLogP2.55
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-(3,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 53288636
N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanamide
CID 124834165
N-(2-bicyclo[2.2.1]heptanyl)-4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanamide
CID 53280914
N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(2-ethoxy-N-methylsulfonylanilino)acetamide
CID 154808130
N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(2-ethoxy-N-methylsulfonylanilino)acetamide
CID 22193763
N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 98124251
N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 22193825
N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetamide
CID 98230781
N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetamide
CID 6974321
4-(2-methoxy-N-methylsulfonylanilino)-N-(2-methoxyphenyl)butanamide
CID 53288329
N-(2-bicyclo[2.2.1]heptanyl)-2-(2-chloro-N-methylsulfonylanilino)acetamide
CID 2892492

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide?
The IUPAC name of N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide (CID 124832667) is N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide is COc1ccccc1N(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-methoxy-N-methylsulfonylanilino)butanamide?
The InChIKey is YGSSGFJRPZTHHJ-HRCADAONSA-N. The full InChI is InChI=1S/C19H28N2O4S/c1-25-18-7-4-3-6-17(18)21(26(2,23)24)11-5-8-19(22)20-16-13-14-9-10-15(16)12-14/h3-4,6-7,14-16H,5,8-13H2,1-2H3,(H,20,22)/t14-,15-,16+/m0/s1.
What are the key properties of N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide?
N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide has a molecular weight of 380.51 g/mol, XLogP of 2.55, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 124832667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).