N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide

C24H30N2O4S2 — CID 98215423

IUPACN-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
SMILESCCOc1ccccc1N(CC(=O)N[C@H]1C[C@H]2CC[C@H]1C2)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C24H30N2O4S2/c1-3-30-23-7-5-4-6-22(23)26(32(28,29)20-12-10-19(31-2)11-13-20)16-24(27)25-21-15-17-8-9-18(21)14-17/h4-7,10-13,17-18,21H,3,8-9,14-16H2,1-2H3,(H,25,27)/t17-,18-,21-/m0/s1
InChIKeyBFWROWQUPGWSJX-WFXMLNOXSA-N
MW474.65 g/mol
LogP4.31
Rot. Bonds9

About N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide

N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide (PubChem CID 98215423) has the molecular formula C24H30N2O4S2 and a molecular weight of 474.65 g/mol. Its IUPAC name is N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
PubChem CID98215423
Molecular FormulaC24H30N2O4S2
Molecular Weight474.65 g/mol
Exact Mass474.16
IUPAC NameN-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
SMILESCCOc1ccccc1N(CC(=O)N[C@H]1C[C@H]2CC[C@H]1C2)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C24H30N2O4S2/c1-3-30-23-7-5-4-6-22(23)26(32(28,29)20-12-10-19(31-2)11-13-20)16-24(27)25-21-15-17-8-9-18(21)14-17/h4-7,10-13,17-18,21H,3,8-9,14-16H2,1-2H3,(H,25,27)/t17-,18-,21-/m0/s1
InChIKeyBFWROWQUPGWSJX-WFXMLNOXSA-N
XLogP4.31
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.65
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 98124085
N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 23938481
N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(2-ethoxy-N-methylsulfonylanilino)acetamide
CID 22193763
N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(2-ethoxy-N-methylsulfonylanilino)acetamide
CID 154808130
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-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 2279197
N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(N-(4-ethoxyphenyl)sulfonylanilino)acetamide
CID 98232142
N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 6547549
N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 21213993
N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 98168412
N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetamide
CID 98215417

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide?
The IUPAC name of N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide (CID 98215423) is N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide is CCOc1ccccc1N(CC(=O)N[C@H]1C[C@H]2CC[C@H]1C2)S(=O)(=O)c1ccc(SC)cc1.
What is the InChIKey of N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide?
The InChIKey is BFWROWQUPGWSJX-WFXMLNOXSA-N. The full InChI is InChI=1S/C24H30N2O4S2/c1-3-30-23-7-5-4-6-22(23)26(32(28,29)20-12-10-19(31-2)11-13-20)16-24(27)25-21-15-17-8-9-18(21)14-17/h4-7,10-13,17-18,21H,3,8-9,14-16H2,1-2H3,(H,25,27)/t17-,18-,21-/m0/s1.
What are the key properties of N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide?
N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide has a molecular weight of 474.65 g/mol, XLogP of 4.31, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 98215423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).