N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetamide

C17H23ClN2O4S — CID 98230781

IUPACN-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetamide
SMILESCOc1ccc(Cl)cc1N(CC(=O)N[C@H]1C[C@H]2CC[C@H]1C2)S(C)(=O)=O
InChIInChI=1S/C17H23ClN2O4S/c1-24-16-6-5-13(18)9-15(16)20(25(2,22)23)10-17(21)19-14-8-11-3-4-12(14)7-11/h5-6,9,11-12,14H,3-4,7-8,10H2,1-2H3,(H,19,21)/t11-,12-,14-/m0/s1
InChIKeyNFWBIZQWVHGYLB-OBJOEFQTSA-N
MW386.90 g/mol
LogP2.42
Rot. Bonds6

About N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetamide

N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetamide (PubChem CID 98230781) has the molecular formula C17H23ClN2O4S and a molecular weight of 386.90 g/mol. Its IUPAC name is N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetamide
PubChem CID98230781
Molecular FormulaC17H23ClN2O4S
Molecular Weight386.90 g/mol
Exact Mass386.11
IUPAC NameN-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetamide
SMILESCOc1ccc(Cl)cc1N(CC(=O)N[C@H]1C[C@H]2CC[C@H]1C2)S(C)(=O)=O
InChIInChI=1S/C17H23ClN2O4S/c1-24-16-6-5-13(18)9-15(16)20(25(2,22)23)10-17(21)19-14-8-11-3-4-12(14)7-11/h5-6,9,11-12,14H,3-4,7-8,10H2,1-2H3,(H,19,21)/t11-,12-,14-/m0/s1
InChIKeyNFWBIZQWVHGYLB-OBJOEFQTSA-N
XLogP2.42
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.90
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetamide
CID 6974321
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-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(4-chloro-N-methylsulfonylanilino)acetamide
CID 154808462
2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-cycloheptylacetamide
CID 2177494
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
2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-methylacetamide
CID 904036
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,4S)-2-bicyclo[2.2.1]heptanyl]-2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetamide
CID 98416542
N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(2-ethoxy-N-methylsulfonylanilino)acetamide
CID 154808130

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetamide?
The IUPAC name of N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetamide (CID 98230781) is N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetamide.
What is the SMILES notation for N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetamide?
The canonical SMILES for N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetamide is COc1ccc(Cl)cc1N(CC(=O)N[C@H]1C[C@H]2CC[C@H]1C2)S(C)(=O)=O.
What is the InChIKey of N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetamide?
The InChIKey is NFWBIZQWVHGYLB-OBJOEFQTSA-N. The full InChI is InChI=1S/C17H23ClN2O4S/c1-24-16-6-5-13(18)9-15(16)20(25(2,22)23)10-17(21)19-14-8-11-3-4-12(14)7-11/h5-6,9,11-12,14H,3-4,7-8,10H2,1-2H3,(H,19,21)/t11-,12-,14-/m0/s1.
What are the key properties of N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetamide?
N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetamide has a molecular weight of 386.90 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetamide is sourced from PubChem (CID 98230781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).