(2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]propanamide

C19H22F2N2O5S2 — CID 125080118

IUPAC(2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]propanamide
SMILESC[C@H](NC(=O)[C@H](C)N(c1ccc(F)c(F)c1)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C19H22F2N2O5S2/c1-12(14-5-8-16(9-6-14)29(3,25)26)22-19(24)13(2)23(30(4,27)28)15-7-10-17(20)18(21)11-15/h5-13H,1-4H3,(H,22,24)/t12-,13-/m0/s1
InChIKeyGFPVDBRBGMFGDH-STQMWFEESA-N
MW460.52 g/mol
LogP2.40
Rot. Bonds7

About (2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]propanamide

(2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]propanamide (PubChem CID 125080118) has the molecular formula C19H22F2N2O5S2 and a molecular weight of 460.52 g/mol. Its IUPAC name is (2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]propanamide
PubChem CID125080118
Molecular FormulaC19H22F2N2O5S2
Molecular Weight460.52 g/mol
Exact Mass460.09
IUPAC Name(2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]propanamide
SMILESC[C@H](NC(=O)[C@H](C)N(c1ccc(F)c(F)c1)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C19H22F2N2O5S2/c1-12(14-5-8-16(9-6-14)29(3,25)26)22-19(24)13(2)23(30(4,27)28)15-7-10-17(20)18(21)11-15/h5-13H,1-4H3,(H,22,24)/t12-,13-/m0/s1
InChIKeyGFPVDBRBGMFGDH-STQMWFEESA-N
XLogP2.40
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.52
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)propyl]propanamide
CID 100540592
(2R)-2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]propanamide
CID 125087700
2-(3-methyl-N-methylsulfonylanilino)-N-[1-(4-methylsulfonylphenyl)ethyl]propanamide
CID 133165715
2-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanamide
CID 133190888
2-(3,4-difluoro-N-methylsulfonylanilino)-N-(2,4-dimethylpentan-3-yl)propanamide
CID 53285610
N-[1-(4-methylsulfonylphenyl)ethyl]-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide
CID 133165717
(2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide
CID 28575427
(2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-pentan-3-ylpropanamide
CID 99132743
(2R)-2-(3-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]propanamide
CID 125083726
(2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1R)-1-(2-methylphenyl)ethyl]propanamide
CID 125057692
2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]acetamide
CID 30253344
(2S)-2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]butanamide
CID 125086242

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]propanamide?
The IUPAC name of (2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]propanamide (CID 125080118) is (2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]propanamide.
What is the SMILES notation for (2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]propanamide?
The canonical SMILES for (2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]propanamide is C[C@H](NC(=O)[C@H](C)N(c1ccc(F)c(F)c1)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of (2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]propanamide?
The InChIKey is GFPVDBRBGMFGDH-STQMWFEESA-N. The full InChI is InChI=1S/C19H22F2N2O5S2/c1-12(14-5-8-16(9-6-14)29(3,25)26)22-19(24)13(2)23(30(4,27)28)15-7-10-17(20)18(21)11-15/h5-13H,1-4H3,(H,22,24)/t12-,13-/m0/s1.
What are the key properties of (2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]propanamide?
(2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]propanamide has a molecular weight of 460.52 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]propanamide is sourced from PubChem (CID 125080118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).