N-[(1S)-1-(3,4-difluorophenyl)ethyl]-4-methylsulfonyl-2-nitroaniline

C15H14F2N2O4S — CID 9107653

IUPACN-[(1S)-1-(3,4-difluorophenyl)ethyl]-4-methylsulfonyl-2-nitroaniline
SMILESC[C@H](Nc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-])c1ccc(F)c(F)c1
InChIInChI=1S/C15H14F2N2O4S/c1-9(10-3-5-12(16)13(17)7-10)18-14-6-4-11(24(2,22)23)8-15(14)19(20)21/h3-9,18H,1-2H3/t9-/m0/s1
InChIKeyXDELBYISDULWHU-VIFPVBQESA-N
MW356.35 g/mol
LogP3.45
Rot. Bonds5

About N-[(1S)-1-(3,4-difluorophenyl)ethyl]-4-methylsulfonyl-2-nitroaniline

N-[(1S)-1-(3,4-difluorophenyl)ethyl]-4-methylsulfonyl-2-nitroaniline (PubChem CID 9107653) has the molecular formula C15H14F2N2O4S and a molecular weight of 356.35 g/mol. Its IUPAC name is N-[(1S)-1-(3,4-difluorophenyl)ethyl]-4-methylsulfonyl-2-nitroaniline.

Molecular Properties

Compound NameN-[(1S)-1-(3,4-difluorophenyl)ethyl]-4-methylsulfonyl-2-nitroaniline
PubChem CID9107653
Molecular FormulaC15H14F2N2O4S
Molecular Weight356.35 g/mol
Exact Mass356.06
IUPAC NameN-[(1S)-1-(3,4-difluorophenyl)ethyl]-4-methylsulfonyl-2-nitroaniline
SMILESC[C@H](Nc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-])c1ccc(F)c(F)c1
InChIInChI=1S/C15H14F2N2O4S/c1-9(10-3-5-12(16)13(17)7-10)18-14-6-4-11(24(2,22)23)8-15(14)19(20)21/h3-9,18H,1-2H3/t9-/m0/s1
InChIKeyXDELBYISDULWHU-VIFPVBQESA-N
XLogP3.45
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.35
LogP ≤ 53.45
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

N-[1-(4-chlorophenyl)ethyl]-4-methylsulfonyl-2-nitroaniline
CID 51160194
4-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 9107680
N-[1-(3,4-difluorophenyl)ethyl]-2,4-dinitroaniline
CID 84929910
4-[1-(3-fluoro-4-methylphenyl)ethylamino]-N-methyl-3-nitrobenzenesulfonamide
CID 133350404
N-[(3,4-difluorophenyl)-(3-methylsulfonylphenyl)methyl]-4-methyl-2-nitroaniline
CID 133341183
N-[1-(3,4-difluorophenyl)ethyl]-2-methyl-3-nitroaniline
CID 43719632
(2R)-2-(4-methylsulfonyl-2-nitroanilino)propanoic acid
CID 120964419
N-[(1S)-1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]-4-methylsulfonyl-2-nitroaniline
CID 96533856
2-fluoro-N-[1-(4-fluorophenyl)ethyl]-5-methylsulfonylaniline
CID 43717680
N-[1-(4-chlorophenyl)ethyl]-4-methyl-2-nitroaniline
CID 43718670
(4-methylsulfonyl-2-nitrophenyl)hydrazine
CID 3986701
4-fluoro-5-methyl-N-[1-(4-methylphenyl)ethyl]-2-nitroaniline
CID 103591618

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3,4-difluorophenyl)ethyl]-4-methylsulfonyl-2-nitroaniline?
The IUPAC name of N-[(1S)-1-(3,4-difluorophenyl)ethyl]-4-methylsulfonyl-2-nitroaniline (CID 9107653) is N-[(1S)-1-(3,4-difluorophenyl)ethyl]-4-methylsulfonyl-2-nitroaniline.
What is the SMILES notation for N-[(1S)-1-(3,4-difluorophenyl)ethyl]-4-methylsulfonyl-2-nitroaniline?
The canonical SMILES for N-[(1S)-1-(3,4-difluorophenyl)ethyl]-4-methylsulfonyl-2-nitroaniline is C[C@H](Nc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-])c1ccc(F)c(F)c1.
What is the InChIKey of N-[(1S)-1-(3,4-difluorophenyl)ethyl]-4-methylsulfonyl-2-nitroaniline?
The InChIKey is XDELBYISDULWHU-VIFPVBQESA-N. The full InChI is InChI=1S/C15H14F2N2O4S/c1-9(10-3-5-12(16)13(17)7-10)18-14-6-4-11(24(2,22)23)8-15(14)19(20)21/h3-9,18H,1-2H3/t9-/m0/s1.
What are the key properties of N-[(1S)-1-(3,4-difluorophenyl)ethyl]-4-methylsulfonyl-2-nitroaniline?
N-[(1S)-1-(3,4-difluorophenyl)ethyl]-4-methylsulfonyl-2-nitroaniline has a molecular weight of 356.35 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3,4-difluorophenyl)ethyl]-4-methylsulfonyl-2-nitroaniline is sourced from PubChem (CID 9107653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).