(2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide

C18H20F2N2O3S — CID 28575427

IUPAC(2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide
SMILESC[C@@H](NC(=O)[C@H](C)N(c1ccc(F)cc1)S(C)(=O)=O)c1ccc(F)cc1
InChIInChI=1S/C18H20F2N2O3S/c1-12(14-4-6-15(19)7-5-14)21-18(23)13(2)22(26(3,24)25)17-10-8-16(20)9-11-17/h4-13H,1-3H3,(H,21,23)/t12-,13+/m1/s1
InChIKeyAVSQNMRBEOSJTO-OLZOCXBDSA-N
MW382.43 g/mol
LogP3.00
Rot. Bonds6

About (2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide

(2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide (PubChem CID 28575427) has the molecular formula C18H20F2N2O3S and a molecular weight of 382.43 g/mol. Its IUPAC name is (2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide
PubChem CID28575427
Molecular FormulaC18H20F2N2O3S
Molecular Weight382.43 g/mol
Exact Mass382.12
IUPAC Name(2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide
SMILESC[C@@H](NC(=O)[C@H](C)N(c1ccc(F)cc1)S(C)(=O)=O)c1ccc(F)cc1
InChIInChI=1S/C18H20F2N2O3S/c1-12(14-4-6-15(19)7-5-14)21-18(23)13(2)22(26(3,24)25)17-10-8-16(20)9-11-17/h4-13H,1-3H3,(H,21,23)/t12-,13+/m1/s1
InChIKeyAVSQNMRBEOSJTO-OLZOCXBDSA-N
XLogP3.00
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.43
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylphenyl)ethyl]propanamide
CID 94012958
(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]propanamide
CID 94012957
(2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(N-methylsulfonylanilino)propanamide
CID 92684693
(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-phenylethyl]propanamide
CID 40823158
2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[1-(4-fluorophenyl)ethyl]propanamide
CID 43905617
(2R)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide
CID 125044115
N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide
CID 133188841
(2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanamide
CID 125063586
(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(2S)-3-methylbutan-2-yl]propanamide
CID 100565576
(2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]propanamide
CID 94012081
(2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(3-methoxy-N-methylsulfonylanilino)propanamide
CID 125044125
(2R)-2-(4-methyl-N-methylsulfonylanilino)-N-[(1S)-1-phenylethyl]propanamide
CID 124549731

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide?
The IUPAC name of (2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide (CID 28575427) is (2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide.
What is the SMILES notation for (2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide?
The canonical SMILES for (2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide is C[C@@H](NC(=O)[C@H](C)N(c1ccc(F)cc1)S(C)(=O)=O)c1ccc(F)cc1.
What is the InChIKey of (2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide?
The InChIKey is AVSQNMRBEOSJTO-OLZOCXBDSA-N. The full InChI is InChI=1S/C18H20F2N2O3S/c1-12(14-4-6-15(19)7-5-14)21-18(23)13(2)22(26(3,24)25)17-10-8-16(20)9-11-17/h4-13H,1-3H3,(H,21,23)/t12-,13+/m1/s1.
What are the key properties of (2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide?
(2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide has a molecular weight of 382.43 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide is sourced from PubChem (CID 28575427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).