N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetamide

C22H25BrN2O3S — CID 98137914

IUPACN-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N[C@H]2C[C@@H]3CC[C@@H]2C3)c2cccc(Br)c2)cc1
InChIInChI=1S/C22H25BrN2O3S/c1-15-5-9-20(10-6-15)29(27,28)25(19-4-2-3-18(23)13-19)14-22(26)24-21-12-16-7-8-17(21)11-16/h2-6,9-10,13,16-17,21H,7-8,11-12,14H2,1H3,(H,24,26)/t16-,17-,21+/m1/s1
InChIKeyWKEDETYMEKEZQR-LZJOCLMNSA-N
MW477.42 g/mol
LogP4.26
Rot. Bonds6

About N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetamide

N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetamide (PubChem CID 98137914) has the molecular formula C22H25BrN2O3S and a molecular weight of 477.42 g/mol. Its IUPAC name is N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetamide
PubChem CID98137914
Molecular FormulaC22H25BrN2O3S
Molecular Weight477.42 g/mol
Exact Mass476.08
IUPAC NameN-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N[C@H]2C[C@@H]3CC[C@@H]2C3)c2cccc(Br)c2)cc1
InChIInChI=1S/C22H25BrN2O3S/c1-15-5-9-20(10-6-15)29(27,28)25(19-4-2-3-18(23)13-19)14-22(26)24-21-12-16-7-8-17(21)11-16/h2-6,9-10,13,16-17,21H,7-8,11-12,14H2,1H3,(H,24,26)/t16-,17-,21+/m1/s1
InChIKeyWKEDETYMEKEZQR-LZJOCLMNSA-N
XLogP4.26
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.42
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-bicyclo[2.2.1]heptanyl)-2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 2897537
2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetamide
CID 6555093
N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 6554150
N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 98124066
N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetamide
CID 2235999
N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetamide
CID 7030100
N-(2-bicyclo[2.2.1]heptanyl)-2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 5178927
N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 50898162
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
N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 2279197
N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetamide
CID 6547577

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetamide?
The IUPAC name of N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetamide (CID 98137914) is N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H]2C[C@@H]3CC[C@@H]2C3)c2cccc(Br)c2)cc1.
What is the InChIKey of N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetamide?
The InChIKey is WKEDETYMEKEZQR-LZJOCLMNSA-N. The full InChI is InChI=1S/C22H25BrN2O3S/c1-15-5-9-20(10-6-15)29(27,28)25(19-4-2-3-18(23)13-19)14-22(26)24-21-12-16-7-8-17(21)11-16/h2-6,9-10,13,16-17,21H,7-8,11-12,14H2,1H3,(H,24,26)/t16-,17-,21+/m1/s1.
What are the key properties of N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetamide?
N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetamide has a molecular weight of 477.42 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 98137914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).