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

C19H28N2O4S — CID 1311473

IUPAC(2R)-N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide
SMILESCCOc1ccc(N([C@H](C)C(=O)N[C@@H]2C[C@H]3CC[C@@H]2C3)S(C)(=O)=O)cc1
InChIInChI=1S/C19H28N2O4S/c1-4-25-17-9-7-16(8-10-17)21(26(3,23)24)13(2)19(22)20-18-12-14-5-6-15(18)11-14/h7-10,13-15,18H,4-6,11-12H2,1-3H3,(H,20,22)/t13-,14+,15-,18-/m1/s1
InChIKeyUXVVONRGSKLJCN-BASYENTBSA-N
MW380.51 g/mol
LogP2.54
Rot. Bonds7

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

(2R)-N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide (PubChem CID 1311473) has the molecular formula C19H28N2O4S and a molecular weight of 380.51 g/mol. Its IUPAC name is (2R)-N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide.

Molecular Properties

Compound Name(2R)-N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide
PubChem CID1311473
Molecular FormulaC19H28N2O4S
Molecular Weight380.51 g/mol
Exact Mass380.18
IUPAC Name(2R)-N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide
SMILESCCOc1ccc(N([C@H](C)C(=O)N[C@@H]2C[C@H]3CC[C@@H]2C3)S(C)(=O)=O)cc1
InChIInChI=1S/C19H28N2O4S/c1-4-25-17-9-7-16(8-10-17)21(26(3,23)24)13(2)19(22)20-18-12-14-5-6-15(18)11-14/h7-10,13-15,18H,4-6,11-12H2,1-3H3,(H,20,22)/t13-,14+,15-,18-/m1/s1
InChIKeyUXVVONRGSKLJCN-BASYENTBSA-N
XLogP2.54
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(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
N-(2-bicyclo[2.2.1]heptanyl)-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 3143443
N-(2-bicyclo[2.2.1]heptanyl)-2-(4-methyl-N-methylsulfonylanilino)propanamide
CID 2977082
(2S)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-methyl-N-methylsulfonylanilino)propanamide
CID 7030050
(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
N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(N-methylsulfonylanilino)propanamide
CID 131841924
(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
(2R)-N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 98056613
(2R)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-chloro-N-methylsulfonylanilino)butanamide
CID 124822667

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide?
The IUPAC name of (2R)-N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide (CID 1311473) is (2R)-N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide.
What is the SMILES notation for (2R)-N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide?
The canonical SMILES for (2R)-N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide is CCOc1ccc(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 (2R)-N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide?
The InChIKey is UXVVONRGSKLJCN-BASYENTBSA-N. The full InChI is InChI=1S/C19H28N2O4S/c1-4-25-17-9-7-16(8-10-17)21(26(3,23)24)13(2)19(22)20-18-12-14-5-6-15(18)11-14/h7-10,13-15,18H,4-6,11-12H2,1-3H3,(H,20,22)/t13-,14+,15-,18-/m1/s1.
What are the key properties of (2R)-N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide?
(2R)-N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide has a molecular weight of 380.51 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide is sourced from PubChem (CID 1311473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).