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

C18H26N2O3S — CID 7030050

IUPAC(2S)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-methyl-N-methylsulfonylanilino)propanamide
SMILESCc1ccc(N([C@@H](C)C(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)S(C)(=O)=O)cc1
InChIInChI=1S/C18H26N2O3S/c1-12-4-8-16(9-5-12)20(24(3,22)23)13(2)18(21)19-17-11-14-6-7-15(17)10-14/h4-5,8-9,13-15,17H,6-7,10-11H2,1-3H3,(H,19,21)/t13-,14-,15-,17+/m0/s1
InChIKeyVKQZPNHBWWJTAG-QBYUYEEZSA-N
MW350.48 g/mol
LogP2.45
Rot. Bonds5

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

(2S)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-methyl-N-methylsulfonylanilino)propanamide (PubChem CID 7030050) has the molecular formula C18H26N2O3S and a molecular weight of 350.48 g/mol. Its IUPAC name is (2S)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-methyl-N-methylsulfonylanilino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-methyl-N-methylsulfonylanilino)propanamide
PubChem CID7030050
Molecular FormulaC18H26N2O3S
Molecular Weight350.48 g/mol
Exact Mass350.17
IUPAC Name(2S)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-methyl-N-methylsulfonylanilino)propanamide
SMILESCc1ccc(N([C@@H](C)C(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)S(C)(=O)=O)cc1
InChIInChI=1S/C18H26N2O3S/c1-12-4-8-16(9-5-12)20(24(3,22)23)13(2)18(21)19-17-11-14-6-7-15(17)10-14/h4-5,8-9,13-15,17H,6-7,10-11H2,1-3H3,(H,19,21)/t13-,14-,15-,17+/m0/s1
InChIKeyVKQZPNHBWWJTAG-QBYUYEEZSA-N
XLogP2.45
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-bicyclo[2.2.1]heptanyl)-2-(4-methyl-N-methylsulfonylanilino)propanamide
CID 2977082
N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(N-methylsulfonylanilino)propanamide
CID 131841924
(2R)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(N-methylsulfonylanilino)propanamide
CID 7333372
(2R)-N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(N-methylsulfonylanilino)propanamide
CID 11898286
(2S)-N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(N-methylsulfonylanilino)propanamide
CID 124721533
(2R)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide
CID 98238475
N-(2-bicyclo[2.2.1]heptanyl)-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 3143443
(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
(2S)-N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide
CID 98148776
(2R)-N-cyclopropyl-2-(4-methyl-N-methylsulfonylanilino)propanamide
CID 2231178
(2S)-N-cycloheptyl-2-(4-methyl-N-methylsulfonylanilino)propanamide
CID 2236603

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-methyl-N-methylsulfonylanilino)propanamide?
The IUPAC name of (2S)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-methyl-N-methylsulfonylanilino)propanamide (CID 7030050) is (2S)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-methyl-N-methylsulfonylanilino)propanamide.
What is the SMILES notation for (2S)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-methyl-N-methylsulfonylanilino)propanamide?
The canonical SMILES for (2S)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-methyl-N-methylsulfonylanilino)propanamide is Cc1ccc(N([C@@H](C)C(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)S(C)(=O)=O)cc1.
What is the InChIKey of (2S)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-methyl-N-methylsulfonylanilino)propanamide?
The InChIKey is VKQZPNHBWWJTAG-QBYUYEEZSA-N. The full InChI is InChI=1S/C18H26N2O3S/c1-12-4-8-16(9-5-12)20(24(3,22)23)13(2)18(21)19-17-11-14-6-7-15(17)10-14/h4-5,8-9,13-15,17H,6-7,10-11H2,1-3H3,(H,19,21)/t13-,14-,15-,17+/m0/s1.
What are the key properties of (2S)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-methyl-N-methylsulfonylanilino)propanamide?
(2S)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-methyl-N-methylsulfonylanilino)propanamide has a molecular weight of 350.48 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-methyl-N-methylsulfonylanilino)propanamide is sourced from PubChem (CID 7030050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).