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

C23H28N2O3S2 — CID 2279197

IUPACN-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
SMILESCSc1ccc(S(=O)(=O)N(CC(=O)N[C@@H]2C[C@H]3CC[C@@H]2C3)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H28N2O3S2/c1-16-3-7-19(8-4-16)25(30(27,28)21-11-9-20(29-2)10-12-21)15-23(26)24-22-14-17-5-6-18(22)13-17/h3-4,7-12,17-18,22H,5-6,13-15H2,1-2H3,(H,24,26)/t17-,18+,22+/m0/s1
InChIKeyGRJPOTCYEIKZDS-NJNPRVFISA-N
MW444.62 g/mol
LogP4.22
Rot. Bonds7

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

N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide (PubChem CID 2279197) has the molecular formula C23H28N2O3S2 and a molecular weight of 444.62 g/mol. Its IUPAC name is N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
PubChem CID2279197
Molecular FormulaC23H28N2O3S2
Molecular Weight444.62 g/mol
Exact Mass444.15
IUPAC NameN-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
SMILESCSc1ccc(S(=O)(=O)N(CC(=O)N[C@@H]2C[C@H]3CC[C@@H]2C3)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H28N2O3S2/c1-16-3-7-19(8-4-16)25(30(27,28)21-11-9-20(29-2)10-12-21)15-23(26)24-22-14-17-5-6-18(22)13-17/h3-4,7-12,17-18,22H,5-6,13-15H2,1-2H3,(H,24,26)/t17-,18+,22+/m0/s1
InChIKeyGRJPOTCYEIKZDS-NJNPRVFISA-N
XLogP4.22
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.62
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 98221561
N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 50898162
N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 23938481
N-(2-bicyclo[2.2.1]heptanyl)-2-(4-ethyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 2968026
N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetamide
CID 6547577
N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 6554150
N-(2-bicyclo[2.2.1]heptanyl)-2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 5178927
N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-methyl-N-methylsulfonylanilino)acetamide
CID 124834503
N-cycloheptyl-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 126029990
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-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 21213993

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide?
The IUPAC name of N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide (CID 2279197) is N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide is CSc1ccc(S(=O)(=O)N(CC(=O)N[C@@H]2C[C@H]3CC[C@@H]2C3)c2ccc(C)cc2)cc1.
What is the InChIKey of N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide?
The InChIKey is GRJPOTCYEIKZDS-NJNPRVFISA-N. The full InChI is InChI=1S/C23H28N2O3S2/c1-16-3-7-19(8-4-16)25(30(27,28)21-11-9-20(29-2)10-12-21)15-23(26)24-22-14-17-5-6-18(22)13-17/h3-4,7-12,17-18,22H,5-6,13-15H2,1-2H3,(H,24,26)/t17-,18+,22+/m0/s1.
What are the key properties of N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide?
N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide has a molecular weight of 444.62 g/mol, XLogP of 4.22, 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-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 2279197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).