(2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide

C19H22FN3O5S — CID 125044172

IUPAC(2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide
SMILESCc1ccc([N+](=O)[O-])cc1N([C@H](C)C(=O)N[C@H](C)c1ccc(F)cc1)S(C)(=O)=O
InChIInChI=1S/C19H22FN3O5S/c1-12-5-10-17(23(25)26)11-18(12)22(29(4,27)28)14(3)19(24)21-13(2)15-6-8-16(20)9-7-15/h5-11,13-14H,1-4H3,(H,21,24)/t13-,14-/m1/s1
InChIKeyKCGSHTXKDHTCCN-ZIAGYGMSSA-N
MW423.47 g/mol
LogP3.07
Rot. Bonds7

About (2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide

(2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide (PubChem CID 125044172) has the molecular formula C19H22FN3O5S and a molecular weight of 423.47 g/mol. Its IUPAC name is (2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide.

Molecular Properties

Compound Name(2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide
PubChem CID125044172
Molecular FormulaC19H22FN3O5S
Molecular Weight423.47 g/mol
Exact Mass423.13
IUPAC Name(2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide
SMILESCc1ccc([N+](=O)[O-])cc1N([C@H](C)C(=O)N[C@H](C)c1ccc(F)cc1)S(C)(=O)=O
InChIInChI=1S/C19H22FN3O5S/c1-12-5-10-17(23(25)26)11-18(12)22(29(4,27)28)14(3)19(24)21-13(2)15-6-8-16(20)9-7-15/h5-11,13-14H,1-4H3,(H,21,24)/t13-,14-/m1/s1
InChIKeyKCGSHTXKDHTCCN-ZIAGYGMSSA-N
XLogP3.07
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[1-(4-methylphenyl)ethyl]propanamide
CID 132666057
(2S)-N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide
CID 125059430
(2S)-N-[(1S)-1-(4-ethylphenyl)ethyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide
CID 125048901
N-[1-(4-fluorophenyl)ethyl]-4-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide
CID 132671348
(2S)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[(1R)-3-methyl-1-phenylbutyl]propanamide
CID 125044291
N-(3,5-dimethylphenyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide
CID 132662572
2-(4-fluoro-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)propanamide
CID 132660136
N-(2-tert-butylsulfanylethyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide
CID 132665467
(2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide
CID 28575427
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
(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylphenyl)ethyl]propanamide
CID 94012958

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide?
The IUPAC name of (2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide (CID 125044172) is (2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide.
What is the SMILES notation for (2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide?
The canonical SMILES for (2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide is Cc1ccc([N+](=O)[O-])cc1N([C@H](C)C(=O)N[C@H](C)c1ccc(F)cc1)S(C)(=O)=O.
What is the InChIKey of (2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide?
The InChIKey is KCGSHTXKDHTCCN-ZIAGYGMSSA-N. The full InChI is InChI=1S/C19H22FN3O5S/c1-12-5-10-17(23(25)26)11-18(12)22(29(4,27)28)14(3)19(24)21-13(2)15-6-8-16(20)9-7-15/h5-11,13-14H,1-4H3,(H,21,24)/t13-,14-/m1/s1.
What are the key properties of (2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide?
(2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide has a molecular weight of 423.47 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide is sourced from PubChem (CID 125044172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).