N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(2-chlorophenyl)methyl-methylsulfonylamino]benzamide

C22H25ClN2O3S — CID 1231482

IUPACN-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(2-chlorophenyl)methyl-methylsulfonylamino]benzamide
SMILESCS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)N[C@@H]2C[C@H]3CC[C@@H]2C3)cc1
InChIInChI=1S/C22H25ClN2O3S/c1-29(27,28)25(14-18-4-2-3-5-20(18)23)19-10-8-16(9-11-19)22(26)24-21-13-15-6-7-17(21)12-15/h2-5,8-11,15,17,21H,6-7,12-14H2,1H3,(H,24,26)/t15-,17+,21+/m0/s1
InChIKeyVFGWROAWVBPIOK-LUQKVYGDSA-N
MW432.97 g/mol
LogP4.22
Rot. Bonds6

About N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(2-chlorophenyl)methyl-methylsulfonylamino]benzamide

N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(2-chlorophenyl)methyl-methylsulfonylamino]benzamide (PubChem CID 1231482) has the molecular formula C22H25ClN2O3S and a molecular weight of 432.97 g/mol. Its IUPAC name is N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(2-chlorophenyl)methyl-methylsulfonylamino]benzamide.

Molecular Properties

Compound NameN-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(2-chlorophenyl)methyl-methylsulfonylamino]benzamide
PubChem CID1231482
Molecular FormulaC22H25ClN2O3S
Molecular Weight432.97 g/mol
Exact Mass432.13
IUPAC NameN-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(2-chlorophenyl)methyl-methylsulfonylamino]benzamide
SMILESCS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)N[C@@H]2C[C@H]3CC[C@@H]2C3)cc1
InChIInChI=1S/C22H25ClN2O3S/c1-29(27,28)25(14-18-4-2-3-5-20(18)23)19-10-8-16(9-11-19)22(26)24-21-13-15-6-7-17(21)12-15/h2-5,8-11,15,17,21H,6-7,12-14H2,1H3,(H,24,26)/t15-,17+,21+/m0/s1
InChIKeyVFGWROAWVBPIOK-LUQKVYGDSA-N
XLogP4.22
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 ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(2-chlorophenyl)methyl-methylsulfonylamino]benzamide with MolForge

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Related Compounds

4-[benzyl(methylsulfonyl)amino]-N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]benzamide
CID 23911808
N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(N-methylsulfonylanilino)methyl]benzamide
CID 7326108
N-(2-bicyclo[2.2.1]heptanyl)-4-[(N-methylsulfonylanilino)methyl]benzamide
CID 2866146
4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-(1-methylpiperidin-4-yl)benzamide
CID 56700074
N-(2-bicyclo[2.2.1]heptanyl)-4-[ethyl(ethylsulfonyl)amino]benzamide
CID 53289335
4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
CID 43886405
4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(2R)-3-methylbutan-2-yl]benzamide
CID 100564011
4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-(2,4-dimethylpentan-3-yl)benzamide
CID 1311662
N-[(1-acetylpyrrolidin-2-yl)methyl]-4-[(2-chlorophenyl)methyl-methylsulfonylamino]benzamide
CID 69183001
4-[benzenesulfonyl(methyl)amino]-N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]benzamide
CID 23229827
N-[(2R)-butan-2-yl]-4-[(2-chlorophenyl)methyl-methylsulfonylamino]benzamide
CID 1312128
N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(2-chloro-N-methylsulfonylanilino)acetamide
CID 23231964

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(2-chlorophenyl)methyl-methylsulfonylamino]benzamide?
The IUPAC name of N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(2-chlorophenyl)methyl-methylsulfonylamino]benzamide (CID 1231482) is N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(2-chlorophenyl)methyl-methylsulfonylamino]benzamide.
What is the SMILES notation for N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(2-chlorophenyl)methyl-methylsulfonylamino]benzamide?
The canonical SMILES for N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(2-chlorophenyl)methyl-methylsulfonylamino]benzamide is CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)N[C@@H]2C[C@H]3CC[C@@H]2C3)cc1.
What is the InChIKey of N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(2-chlorophenyl)methyl-methylsulfonylamino]benzamide?
The InChIKey is VFGWROAWVBPIOK-LUQKVYGDSA-N. The full InChI is InChI=1S/C22H25ClN2O3S/c1-29(27,28)25(14-18-4-2-3-5-20(18)23)19-10-8-16(9-11-19)22(26)24-21-13-15-6-7-17(21)12-15/h2-5,8-11,15,17,21H,6-7,12-14H2,1H3,(H,24,26)/t15-,17+,21+/m0/s1.
What are the key properties of N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(2-chlorophenyl)methyl-methylsulfonylamino]benzamide?
N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(2-chlorophenyl)methyl-methylsulfonylamino]benzamide has a molecular weight of 432.97 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(2-chlorophenyl)methyl-methylsulfonylamino]benzamide is sourced from PubChem (CID 1231482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).