N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetamide

C17H23ClN2O3S — CID 98416542

IUPACN-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetamide
SMILESCc1c(Cl)cccc1N(CC(=O)N[C@@H]1C[C@H]2CC[C@H]1C2)S(C)(=O)=O
InChIInChI=1S/C17H23ClN2O3S/c1-11-14(18)4-3-5-16(11)20(24(2,22)23)10-17(21)19-15-9-12-6-7-13(15)8-12/h3-5,12-13,15H,6-10H2,1-2H3,(H,19,21)/t12-,13-,15+/m0/s1
InChIKeyJSFVTVGTJDRSET-KCQAQPDRSA-N
MW370.90 g/mol
LogP2.72
Rot. Bonds5

About N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetamide

N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetamide (PubChem CID 98416542) has the molecular formula C17H23ClN2O3S and a molecular weight of 370.90 g/mol. Its IUPAC name is N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetamide
PubChem CID98416542
Molecular FormulaC17H23ClN2O3S
Molecular Weight370.90 g/mol
Exact Mass370.11
IUPAC NameN-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetamide
SMILESCc1c(Cl)cccc1N(CC(=O)N[C@@H]1C[C@H]2CC[C@H]1C2)S(C)(=O)=O
InChIInChI=1S/C17H23ClN2O3S/c1-11-14(18)4-3-5-16(11)20(24(2,22)23)10-17(21)19-15-9-12-6-7-13(15)8-12/h3-5,12-13,15H,6-10H2,1-2H3,(H,19,21)/t12-,13-,15+/m0/s1
InChIKeyJSFVTVGTJDRSET-KCQAQPDRSA-N
XLogP2.72
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.90
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-bicyclo[2.2.1]heptanyl)-2-(2-chloro-N-methylsulfonylanilino)acetamide
CID 2892492
N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(2-chloro-N-methylsulfonylanilino)acetamide
CID 23231964
N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(2,3-dimethyl-N-methylsulfonylanilino)acetamide
CID 124775916
N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(2,5-dichloro-N-methylsulfonylanilino)acetamide
CID 126031807
N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetamide
CID 1338404
N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(2-ethyl-N-methylsulfonylanilino)acetamide
CID 6974295
N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3-chloro-N-methylsulfonylanilino)acetamide
CID 98123181
N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(2,4-dimethyl-N-methylsulfonylanilino)acetamide
CID 1208576
N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(4-chloro-N-methylsulfonylanilino)acetamide
CID 154808462
N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(2-ethoxy-N-methylsulfonylanilino)acetamide
CID 22193763
N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(2-ethoxy-N-methylsulfonylanilino)acetamide
CID 154808130
N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 154808483

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetamide?
The IUPAC name of N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetamide (CID 98416542) is N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetamide.
What is the SMILES notation for N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetamide?
The canonical SMILES for N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetamide is Cc1c(Cl)cccc1N(CC(=O)N[C@@H]1C[C@H]2CC[C@H]1C2)S(C)(=O)=O.
What is the InChIKey of N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetamide?
The InChIKey is JSFVTVGTJDRSET-KCQAQPDRSA-N. The full InChI is InChI=1S/C17H23ClN2O3S/c1-11-14(18)4-3-5-16(11)20(24(2,22)23)10-17(21)19-15-9-12-6-7-13(15)8-12/h3-5,12-13,15H,6-10H2,1-2H3,(H,19,21)/t12-,13-,15+/m0/s1.
What are the key properties of N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetamide?
N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetamide has a molecular weight of 370.90 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetamide is sourced from PubChem (CID 98416542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).