(2R)-N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(4-fluoro-N-methylsulfonylanilino)butanamide

C18H25FN2O3S — CID 98056613

IUPAC(2R)-N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(4-fluoro-N-methylsulfonylanilino)butanamide
SMILESCC[C@H](C(=O)N[C@@H]1C[C@@H]2CC[C@@H]1C2)N(c1ccc(F)cc1)S(C)(=O)=O
InChIInChI=1S/C18H25FN2O3S/c1-3-17(18(22)20-16-11-12-4-5-13(16)10-12)21(25(2,23)24)15-8-6-14(19)7-9-15/h6-9,12-13,16-17H,3-5,10-11H2,1-2H3,(H,20,22)/t12-,13-,16-,17-/m1/s1
InChIKeyMSJUWDDIFGLBPH-BQGCOEIASA-N
MW368.47 g/mol
LogP2.68
Rot. Bonds6

About (2R)-N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(4-fluoro-N-methylsulfonylanilino)butanamide

(2R)-N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(4-fluoro-N-methylsulfonylanilino)butanamide (PubChem CID 98056613) has the molecular formula C18H25FN2O3S and a molecular weight of 368.47 g/mol. Its IUPAC name is (2R)-N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(4-fluoro-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound Name(2R)-N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(4-fluoro-N-methylsulfonylanilino)butanamide
PubChem CID98056613
Molecular FormulaC18H25FN2O3S
Molecular Weight368.47 g/mol
Exact Mass368.16
IUPAC Name(2R)-N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(4-fluoro-N-methylsulfonylanilino)butanamide
SMILESCC[C@H](C(=O)N[C@@H]1C[C@@H]2CC[C@@H]1C2)N(c1ccc(F)cc1)S(C)(=O)=O
InChIInChI=1S/C18H25FN2O3S/c1-3-17(18(22)20-16-11-12-4-5-13(16)10-12)21(25(2,23)24)15-8-6-14(19)7-9-15/h6-9,12-13,16-17H,3-5,10-11H2,1-2H3,(H,20,22)/t12-,13-,16-,17-/m1/s1
InChIKeyMSJUWDDIFGLBPH-BQGCOEIASA-N
XLogP2.68
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-chloro-N-methylsulfonylanilino)butanamide
CID 124822667
(2R)-N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3-chloro-N-methylsulfonylanilino)butanamide
CID 98056264
(2S)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-methyl-N-methylsulfonylanilino)propanamide
CID 7030050
N-(2-bicyclo[2.2.1]heptanyl)-2-(4-methyl-N-methylsulfonylanilino)propanamide
CID 2977082
N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-fluoro-N-methylsulfonylanilino)acetamide
CID 124833793
N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(N-methylsulfonylanilino)propanamide
CID 131841924
(2R)-N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(N-methylsulfonylanilino)propanamide
CID 11898286
(2R)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(N-methylsulfonylanilino)propanamide
CID 7333372
(2S)-N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(N-methylsulfonylanilino)propanamide
CID 124721533
(2S)-N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide
CID 98148776
(2R)-N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide
CID 98148777
(2R)-N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide
CID 1311473

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(4-fluoro-N-methylsulfonylanilino)butanamide?
The IUPAC name of (2R)-N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(4-fluoro-N-methylsulfonylanilino)butanamide (CID 98056613) is (2R)-N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(4-fluoro-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for (2R)-N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(4-fluoro-N-methylsulfonylanilino)butanamide?
The canonical SMILES for (2R)-N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(4-fluoro-N-methylsulfonylanilino)butanamide is CC[C@H](C(=O)N[C@@H]1C[C@@H]2CC[C@@H]1C2)N(c1ccc(F)cc1)S(C)(=O)=O.
What is the InChIKey of (2R)-N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(4-fluoro-N-methylsulfonylanilino)butanamide?
The InChIKey is MSJUWDDIFGLBPH-BQGCOEIASA-N. The full InChI is InChI=1S/C18H25FN2O3S/c1-3-17(18(22)20-16-11-12-4-5-13(16)10-12)21(25(2,23)24)15-8-6-14(19)7-9-15/h6-9,12-13,16-17H,3-5,10-11H2,1-2H3,(H,20,22)/t12-,13-,16-,17-/m1/s1.
What are the key properties of (2R)-N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(4-fluoro-N-methylsulfonylanilino)butanamide?
(2R)-N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(4-fluoro-N-methylsulfonylanilino)butanamide has a molecular weight of 368.47 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(4-fluoro-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 98056613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).