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

C24H30N2O4S2 — CID 23938481

IUPACN-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
SMILESCCOc1ccc(N(CC(=O)N[C@H]2C[C@H]3CC[C@@H]2C3)S(=O)(=O)c2ccc(SC)cc2)cc1
InChIInChI=1S/C24H30N2O4S2/c1-3-30-20-8-6-19(7-9-20)26(32(28,29)22-12-10-21(31-2)11-13-22)16-24(27)25-23-15-17-4-5-18(23)14-17/h6-13,17-18,23H,3-5,14-16H2,1-2H3,(H,25,27)/t17-,18+,23-/m0/s1
InChIKeyGPWXIRSATWWFCX-IXFSTUDKSA-N
MW474.65 g/mol
LogP4.31
Rot. Bonds9

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

N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide (PubChem CID 23938481) has the molecular formula C24H30N2O4S2 and a molecular weight of 474.65 g/mol. Its IUPAC name is N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
PubChem CID23938481
Molecular FormulaC24H30N2O4S2
Molecular Weight474.65 g/mol
Exact Mass474.16
IUPAC NameN-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
SMILESCCOc1ccc(N(CC(=O)N[C@H]2C[C@H]3CC[C@@H]2C3)S(=O)(=O)c2ccc(SC)cc2)cc1
InChIInChI=1S/C24H30N2O4S2/c1-3-30-20-8-6-19(7-9-20)26(32(28,29)22-12-10-21(31-2)11-13-22)16-24(27)25-23-15-17-4-5-18(23)14-17/h6-13,17-18,23H,3-5,14-16H2,1-2H3,(H,25,27)/t17-,18+,23-/m0/s1
InChIKeyGPWXIRSATWWFCX-IXFSTUDKSA-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-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetamide
CID 98215417
N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(N-(4-ethoxyphenyl)sulfonylanilino)acetamide
CID 98232142
2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-(2-bicyclo[2.2.1]heptanyl)acetamide
CID 3142639
N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 2279197
2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(1R,2R)-2-hydroxycyclohexyl]acetamide
CID 18529922
2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-(2-hydroxycyclohexyl)acetamide
CID 4656031
N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 98215423
N-(4-ethoxyphenyl)-N-(2-hydrazinyl-2-oxoethyl)-4-methylsulfanylbenzenesulfonamide
CID 53278646
N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 98221561
N-(2-bicyclo[2.2.1]heptanyl)-2-(4-ethyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 2968026
2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetate
CID 2271131
N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 50898162

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide?
The IUPAC name of N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide (CID 23938481) is N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide is CCOc1ccc(N(CC(=O)N[C@H]2C[C@H]3CC[C@@H]2C3)S(=O)(=O)c2ccc(SC)cc2)cc1.
What is the InChIKey of N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide?
The InChIKey is GPWXIRSATWWFCX-IXFSTUDKSA-N. The full InChI is InChI=1S/C24H30N2O4S2/c1-3-30-20-8-6-19(7-9-20)26(32(28,29)22-12-10-21(31-2)11-13-22)16-24(27)25-23-15-17-4-5-18(23)14-17/h6-13,17-18,23H,3-5,14-16H2,1-2H3,(H,25,27)/t17-,18+,23-/m0/s1.
What are the key properties of N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide?
N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-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-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 23938481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).