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

C22H25ClN2O3S — CID 154808483

IUPACN-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N[C@@H]2C[C@@H]3CC[C@H]2C3)c2ccccc2Cl)cc1
InChIInChI=1S/C22H25ClN2O3S/c1-15-6-10-18(11-7-15)29(27,28)25(21-5-3-2-4-19(21)23)14-22(26)24-20-13-16-8-9-17(20)12-16/h2-7,10-11,16-17,20H,8-9,12-14H2,1H3,(H,24,26)/t16-,17+,20-/m1/s1
InChIKeyXHRKTXZOOIJSGT-FUHIMQAGSA-N
MW432.97 g/mol
LogP4.15
Rot. Bonds6

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

N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetamide (PubChem CID 154808483) has the molecular formula C22H25ClN2O3S and a molecular weight of 432.97 g/mol. Its IUPAC name is N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetamide
PubChem CID154808483
Molecular FormulaC22H25ClN2O3S
Molecular Weight432.97 g/mol
Exact Mass432.13
IUPAC NameN-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N[C@@H]2C[C@@H]3CC[C@H]2C3)c2ccccc2Cl)cc1
InChIInChI=1S/C22H25ClN2O3S/c1-15-6-10-18(11-7-15)29(27,28)25(21-5-3-2-4-19(21)23)14-22(26)24-20-13-16-8-9-17(20)12-16/h2-7,10-11,16-17,20H,8-9,12-14H2,1H3,(H,24,26)/t16-,17+,20-/m1/s1
InChIKeyXHRKTXZOOIJSGT-FUHIMQAGSA-N
XLogP4.15
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.97
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 98231053
N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 98168412
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-[(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-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetamide
CID 1263998
N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 98124085
N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(2-chloro-N-methylsulfonylanilino)acetamide
CID 23231964
N-(2-bicyclo[2.2.1]heptanyl)-2-(2-chloro-N-methylsulfonylanilino)acetamide
CID 2892492
N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 6555140
N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 50898162
N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 98139870

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetamide?
The IUPAC name of N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetamide (CID 154808483) is N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H]2C[C@@H]3CC[C@H]2C3)c2ccccc2Cl)cc1.
What is the InChIKey of N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetamide?
The InChIKey is XHRKTXZOOIJSGT-FUHIMQAGSA-N. The full InChI is InChI=1S/C22H25ClN2O3S/c1-15-6-10-18(11-7-15)29(27,28)25(21-5-3-2-4-19(21)23)14-22(26)24-20-13-16-8-9-17(20)12-16/h2-7,10-11,16-17,20H,8-9,12-14H2,1H3,(H,24,26)/t16-,17+,20-/m1/s1.
What are the key properties of N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetamide?
N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetamide has a molecular weight of 432.97 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 154808483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).