N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide

C23H28N2O4S — CID 98124066

IUPACN-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
SMILESCOc1cccc(N(CC(=O)N[C@H]2C[C@@H]3CC[C@@H]2C3)S(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C23H28N2O4S/c1-16-6-10-21(11-7-16)30(27,28)25(19-4-3-5-20(14-19)29-2)15-23(26)24-22-13-17-8-9-18(22)12-17/h3-7,10-11,14,17-18,22H,8-9,12-13,15H2,1-2H3,(H,24,26)/t17-,18-,22+/m1/s1
InChIKeyMIYXDGXOXDXLQP-HMFYCAOWSA-N
MW428.55 g/mol
LogP3.50
Rot. Bonds7

About N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide

N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide (PubChem CID 98124066) has the molecular formula C23H28N2O4S and a molecular weight of 428.55 g/mol. Its IUPAC name is N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
PubChem CID98124066
Molecular FormulaC23H28N2O4S
Molecular Weight428.55 g/mol
Exact Mass428.18
IUPAC NameN-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
SMILESCOc1cccc(N(CC(=O)N[C@H]2C[C@@H]3CC[C@@H]2C3)S(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C23H28N2O4S/c1-16-6-10-21(11-7-16)30(27,28)25(19-4-3-5-20(14-19)29-2)15-23(26)24-22-13-17-8-9-18(22)12-17/h3-7,10-11,14,17-18,22H,8-9,12-13,15H2,1-2H3,(H,24,26)/t17-,18-,22+/m1/s1
InChIKeyMIYXDGXOXDXLQP-HMFYCAOWSA-N
XLogP3.50
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-(2-bicyclo[2.2.1]heptanyl)acetamide
CID 2897054
N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 6554150
N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 98137914
N-(2-bicyclo[2.2.1]heptanyl)-2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 2897537
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-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 2899040
N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetamide
CID 2235999
N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetamide
CID 7030100
N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 22193825
N-(2-bicyclo[2.2.1]heptanyl)-2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 5178927
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

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide?
The IUPAC name of N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide (CID 98124066) is N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide is COc1cccc(N(CC(=O)N[C@H]2C[C@@H]3CC[C@@H]2C3)S(=O)(=O)c2ccc(C)cc2)c1.
What is the InChIKey of N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide?
The InChIKey is MIYXDGXOXDXLQP-HMFYCAOWSA-N. The full InChI is InChI=1S/C23H28N2O4S/c1-16-6-10-21(11-7-16)30(27,28)25(19-4-3-5-20(14-19)29-2)15-23(26)24-22-13-17-8-9-18(22)12-17/h3-7,10-11,14,17-18,22H,8-9,12-13,15H2,1-2H3,(H,24,26)/t17-,18-,22+/m1/s1.
What are the key properties of N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide?
N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide has a molecular weight of 428.55 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 98124066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).