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

C23H28N2O4S — CID 22193825

IUPACN-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
SMILESCOc1ccccc1N(CC(=O)N[C@@H]1C[C@H]2CC[C@@H]1C2)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H28N2O4S/c1-16-7-11-19(12-8-16)30(27,28)25(21-5-3-4-6-22(21)29-2)15-23(26)24-20-14-17-9-10-18(20)13-17/h3-8,11-12,17-18,20H,9-10,13-15H2,1-2H3,(H,24,26)/t17-,18+,20+/m0/s1
InChIKeyUTNNJKYCHLPCHX-NLWGTHIKSA-N
MW428.55 g/mol
LogP3.50
Rot. Bonds7

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

N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide (PubChem CID 22193825) has the molecular formula C23H28N2O4S and a molecular weight of 428.55 g/mol. Its IUPAC name is N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
PubChem CID22193825
Molecular FormulaC23H28N2O4S
Molecular Weight428.55 g/mol
Exact Mass428.18
IUPAC NameN-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
SMILESCOc1ccccc1N(CC(=O)N[C@@H]1C[C@H]2CC[C@@H]1C2)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H28N2O4S/c1-16-7-11-19(12-8-16)30(27,28)25(21-5-3-4-6-22(21)29-2)15-23(26)24-20-14-17-9-10-18(20)13-17/h3-8,11-12,17-18,20H,9-10,13-15H2,1-2H3,(H,24,26)/t17-,18+,20+/m0/s1
InChIKeyUTNNJKYCHLPCHX-NLWGTHIKSA-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

N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 98124251
N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 98124085
N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 21213993
N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 6547549
N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 98168412
N-(2-bicyclo[2.2.1]heptanyl)-2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 2899040
N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 154808483
N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 98231053
N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 98139870
N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 1000636
2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]-N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide
CID 124832637
2-[N-(benzenesulfonyl)-2-methylanilino]-N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetamide
CID 6959125

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide?
The IUPAC name of N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide (CID 22193825) is N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide is COc1ccccc1N(CC(=O)N[C@@H]1C[C@H]2CC[C@@H]1C2)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide?
The InChIKey is UTNNJKYCHLPCHX-NLWGTHIKSA-N. The full InChI is InChI=1S/C23H28N2O4S/c1-16-7-11-19(12-8-16)30(27,28)25(21-5-3-4-6-22(21)29-2)15-23(26)24-20-14-17-9-10-18(20)13-17/h3-8,11-12,17-18,20H,9-10,13-15H2,1-2H3,(H,24,26)/t17-,18+,20+/m0/s1.
What are the key properties of N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide?
N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(2-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,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 22193825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).