(2R)-N-(1-adamantyl)-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide

C20H26F2N2O3S — CID 100542464

IUPAC(2R)-N-(1-adamantyl)-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide
SMILESC[C@H](C(=O)NC12CC3CC(CC(C3)C1)C2)N(c1ccc(F)c(F)c1)S(C)(=O)=O
InChIInChI=1S/C20H26F2N2O3S/c1-12(24(28(2,26)27)16-3-4-17(21)18(22)8-16)19(25)23-20-9-13-5-14(10-20)7-15(6-13)11-20/h3-4,8,12-15H,5-7,9-11H2,1-2H3,(H,23,25)/t12-,13?,14?,15?,20?/m1/s1
InChIKeyRTZNIEPVHLUWGP-JSFDKUKPSA-N
MW412.50 g/mol
LogP3.20
Rot. Bonds5

About (2R)-N-(1-adamantyl)-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide

(2R)-N-(1-adamantyl)-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide (PubChem CID 100542464) has the molecular formula C20H26F2N2O3S and a molecular weight of 412.50 g/mol. Its IUPAC name is (2R)-N-(1-adamantyl)-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide.

Molecular Properties

Compound Name(2R)-N-(1-adamantyl)-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide
PubChem CID100542464
Molecular FormulaC20H26F2N2O3S
Molecular Weight412.50 g/mol
Exact Mass412.16
IUPAC Name(2R)-N-(1-adamantyl)-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide
SMILESC[C@H](C(=O)NC12CC3CC(CC(C3)C1)C2)N(c1ccc(F)c(F)c1)S(C)(=O)=O
InChIInChI=1S/C20H26F2N2O3S/c1-12(24(28(2,26)27)16-3-4-17(21)18(22)8-16)19(25)23-20-9-13-5-14(10-20)7-15(6-13)11-20/h3-4,8,12-15H,5-7,9-11H2,1-2H3,(H,23,25)/t12-,13?,14?,15?,20?/m1/s1
InChIKeyRTZNIEPVHLUWGP-JSFDKUKPSA-N
XLogP3.20
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.50
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-(1-adamantyl)phenyl]-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide
CID 133187733
2-(3,4-difluoro-N-methylsulfonylanilino)-N-(2,4-dimethylpentan-3-yl)propanamide
CID 53285610
(2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-pentan-3-ylpropanamide
CID 99132743
(2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-(1-methylpiperidin-4-yl)propanamide
CID 99132712
(2R)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-phenylpropanamide
CID 99131874
2-(3,4-difluoro-N-methylsulfonylanilino)-N,N-dimethylpropanamide
CID 133219380
2-(3,4-difluoro-N-methylsulfonylanilino)-N-[3-(dimethylamino)propyl]propanamide
CID 133228169
(2R)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-(4-propan-2-ylphenyl)propanamide
CID 99131979
(2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-(2-methylsulfanylphenyl)propanamide
CID 99131983
(2R)-N-(2-tert-butylsulfanylethyl)-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide
CID 99131928
(2R)-N-(1-adamantyl)-2-(3,4-difluorophenyl)sulfanylpropanamide
CID 9055668
(2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-(3-fluorophenyl)propanamide
CID 99131905

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(1-adamantyl)-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide?
The IUPAC name of (2R)-N-(1-adamantyl)-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide (CID 100542464) is (2R)-N-(1-adamantyl)-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide.
What is the SMILES notation for (2R)-N-(1-adamantyl)-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide?
The canonical SMILES for (2R)-N-(1-adamantyl)-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide is C[C@H](C(=O)NC12CC3CC(CC(C3)C1)C2)N(c1ccc(F)c(F)c1)S(C)(=O)=O.
What is the InChIKey of (2R)-N-(1-adamantyl)-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide?
The InChIKey is RTZNIEPVHLUWGP-JSFDKUKPSA-N. The full InChI is InChI=1S/C20H26F2N2O3S/c1-12(24(28(2,26)27)16-3-4-17(21)18(22)8-16)19(25)23-20-9-13-5-14(10-20)7-15(6-13)11-20/h3-4,8,12-15H,5-7,9-11H2,1-2H3,(H,23,25)/t12-,13?,14?,15?,20?/m1/s1.
What are the key properties of (2R)-N-(1-adamantyl)-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide?
(2R)-N-(1-adamantyl)-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide has a molecular weight of 412.50 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(1-adamantyl)-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide is sourced from PubChem (CID 100542464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).