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

C23H28N2O5S — CID 98124251

IUPACN-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N[C@@H]2C[C@@H]3CC[C@@H]2C3)c2ccccc2OC)cc1
InChIInChI=1S/C23H28N2O5S/c1-29-18-9-11-19(12-10-18)31(27,28)25(21-5-3-4-6-22(21)30-2)15-23(26)24-20-14-16-7-8-17(20)13-16/h3-6,9-12,16-17,20H,7-8,13-15H2,1-2H3,(H,24,26)/t16-,17-,20-/m1/s1
InChIKeyANHKDXNTPNMETN-MBOZVWFJSA-N
MW444.55 g/mol
LogP3.20
Rot. Bonds8

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

N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetamide (PubChem CID 98124251) has the molecular formula C23H28N2O5S and a molecular weight of 444.55 g/mol. Its IUPAC name is N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetamide
PubChem CID98124251
Molecular FormulaC23H28N2O5S
Molecular Weight444.55 g/mol
Exact Mass444.17
IUPAC NameN-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N[C@@H]2C[C@@H]3CC[C@@H]2C3)c2ccccc2OC)cc1
InChIInChI=1S/C23H28N2O5S/c1-29-18-9-11-19(12-10-18)31(27,28)25(21-5-3-4-6-22(21)30-2)15-23(26)24-20-14-16-7-8-17(20)13-16/h3-6,9-12,16-17,20H,7-8,13-15H2,1-2H3,(H,24,26)/t16-,17-,20-/m1/s1
InChIKeyANHKDXNTPNMETN-MBOZVWFJSA-N
XLogP3.20
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 22193825
2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]-N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide
CID 124832637
N-(2-bicyclo[2.2.1]heptanyl)-2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 2899040
N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 98124085
N-cyclohexyl-2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 53280380
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
2-[N-(benzenesulfonyl)-2-methylanilino]-N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetamide
CID 6959125
N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 98215423
2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-(2-bicyclo[2.2.1]heptanyl)acetamide
CID 2897054
N-(2-bicyclo[2.2.1]heptanyl)-2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetamide
CID 2947243

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetamide?
The IUPAC name of N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetamide (CID 98124251) is N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetamide is COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H]2C[C@@H]3CC[C@@H]2C3)c2ccccc2OC)cc1.
What is the InChIKey of N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetamide?
The InChIKey is ANHKDXNTPNMETN-MBOZVWFJSA-N. The full InChI is InChI=1S/C23H28N2O5S/c1-29-18-9-11-19(12-10-18)31(27,28)25(21-5-3-4-6-22(21)30-2)15-23(26)24-20-14-16-7-8-17(20)13-16/h3-6,9-12,16-17,20H,7-8,13-15H2,1-2H3,(H,24,26)/t16-,17-,20-/m1/s1.
What are the key properties of N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetamide?
N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetamide has a molecular weight of 444.55 g/mol, XLogP of 3.20, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 98124251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).