N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[(4-chlorophenyl)sulfonyl-methylamino]acetamide

C18H25ClN2O3S — CID 124719199

IUPACN-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[(4-chlorophenyl)sulfonyl-methylamino]acetamide
SMILESC[C@H](NC(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1)[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C18H25ClN2O3S/c1-12(17-10-13-3-4-14(17)9-13)20-18(22)11-21(2)25(23,24)16-7-5-15(19)6-8-16/h5-8,12-14,17H,3-4,9-11H2,1-2H3,(H,20,22)/t12-,13-,14-,17+/m0/s1
InChIKeyGLBFXFWCXUATLV-AYMQEEERSA-N
MW384.93 g/mol
LogP2.90
Rot. Bonds6

About N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[(4-chlorophenyl)sulfonyl-methylamino]acetamide

N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[(4-chlorophenyl)sulfonyl-methylamino]acetamide (PubChem CID 124719199) has the molecular formula C18H25ClN2O3S and a molecular weight of 384.93 g/mol. Its IUPAC name is N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[(4-chlorophenyl)sulfonyl-methylamino]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[(4-chlorophenyl)sulfonyl-methylamino]acetamide
PubChem CID124719199
Molecular FormulaC18H25ClN2O3S
Molecular Weight384.93 g/mol
Exact Mass384.13
IUPAC NameN-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[(4-chlorophenyl)sulfonyl-methylamino]acetamide
SMILESC[C@H](NC(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1)[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C18H25ClN2O3S/c1-12(17-10-13-3-4-14(17)9-13)20-18(22)11-21(2)25(23,24)16-7-5-15(19)6-8-16/h5-8,12-14,17H,3-4,9-11H2,1-2H3,(H,20,22)/t12-,13-,14-,17+/m0/s1
InChIKeyGLBFXFWCXUATLV-AYMQEEERSA-N
XLogP2.90
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.93
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-chlorophenyl)acetamide
CID 129376605
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-chlorophenyl)acetamide
CID 129376608
2-[(4-chlorophenyl)sulfonyl-methylamino]-N-propan-2-ylacetamide
CID 7370786
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-chlorophenoxy)propanamide
CID 108802886
N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-chlorobenzamide
CID 98202188
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-chlorobenzamide
CID 6979705
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-[methoxy(methyl)sulfamoyl]benzamide
CID 51217175
N-[3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-oxopropyl]-4-chlorobenzamide
CID 42908953
N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(N-(4-chloro-3-nitrophenyl)sulfonyl-2,4-dimethylanilino)acetamide
CID 98405740
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-methylphenyl)sulfonylpropanamide
CID 19583968
N-[4-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]sulfamoyl]phenyl]-2-(4-chlorophenyl)acetamide
CID 129376398
N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-methylbutanamide
CID 98233114

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[(4-chlorophenyl)sulfonyl-methylamino]acetamide?
The IUPAC name of N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[(4-chlorophenyl)sulfonyl-methylamino]acetamide (CID 124719199) is N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[(4-chlorophenyl)sulfonyl-methylamino]acetamide.
What is the SMILES notation for N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[(4-chlorophenyl)sulfonyl-methylamino]acetamide?
The canonical SMILES for N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[(4-chlorophenyl)sulfonyl-methylamino]acetamide is C[C@H](NC(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1)[C@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[(4-chlorophenyl)sulfonyl-methylamino]acetamide?
The InChIKey is GLBFXFWCXUATLV-AYMQEEERSA-N. The full InChI is InChI=1S/C18H25ClN2O3S/c1-12(17-10-13-3-4-14(17)9-13)20-18(22)11-21(2)25(23,24)16-7-5-15(19)6-8-16/h5-8,12-14,17H,3-4,9-11H2,1-2H3,(H,20,22)/t12-,13-,14-,17+/m0/s1.
What are the key properties of N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[(4-chlorophenyl)sulfonyl-methylamino]acetamide?
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[(4-chlorophenyl)sulfonyl-methylamino]acetamide has a molecular weight of 384.93 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[(4-chlorophenyl)sulfonyl-methylamino]acetamide is sourced from PubChem (CID 124719199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).