N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-2-methyl-3-nitrobenzenesulfonamide

C16H17FN2O5S — CID 35314287

IUPACN-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-2-methyl-3-nitrobenzenesulfonamide
SMILESCOc1ccc([C@@H](C)NS(=O)(=O)c2cccc([N+](=O)[O-])c2C)cc1F
InChIInChI=1S/C16H17FN2O5S/c1-10-14(19(20)21)5-4-6-16(10)25(22,23)18-11(2)12-7-8-15(24-3)13(17)9-12/h4-9,11,18H,1-3H3/t11-/m1/s1
InChIKeyRWVUXEJZSUZVPZ-LLVKDONJSA-N
MW368.39 g/mol
LogP3.09
Rot. Bonds6

About N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-2-methyl-3-nitrobenzenesulfonamide

N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-2-methyl-3-nitrobenzenesulfonamide (PubChem CID 35314287) has the molecular formula C16H17FN2O5S and a molecular weight of 368.39 g/mol. Its IUPAC name is N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-2-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-2-methyl-3-nitrobenzenesulfonamide
PubChem CID35314287
Molecular FormulaC16H17FN2O5S
Molecular Weight368.39 g/mol
Exact Mass368.08
IUPAC NameN-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-2-methyl-3-nitrobenzenesulfonamide
SMILESCOc1ccc([C@@H](C)NS(=O)(=O)c2cccc([N+](=O)[O-])c2C)cc1F
InChIInChI=1S/C16H17FN2O5S/c1-10-14(19(20)21)5-4-6-16(10)25(22,23)18-11(2)12-7-8-15(24-3)13(17)9-12/h4-9,11,18H,1-3H3/t11-/m1/s1
InChIKeyRWVUXEJZSUZVPZ-LLVKDONJSA-N
XLogP3.09
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 53.09
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-(3-fluoro-4-methoxyphenyl)ethyl]-4-nitrobenzenesulfonamide
CID 18097036
N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-2,3,5,6-tetramethylbenzenesulfonamide
CID 38255503
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]methanesulfonamide
CID 47013228
2,4-difluoro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]benzenesulfonamide
CID 18097044
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-propan-2-ylbenzenesulfonamide
CID 18097055
2-bromo-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-methylbenzenesulfonamide
CID 46567252
N-[1-(3,4-difluorophenyl)ethyl]-2-methoxybenzenesulfonamide
CID 51169674
4-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]benzene-1,4-disulfonamide
CID 46633618
N-[1-(3,4-dimethoxyphenyl)ethyl]-3-fluoro-4-methoxybenzenesulfonamide
CID 46778206
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]ethanesulfonamide
CID 47371507
3,5-dichloro-N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]benzenesulfonamide
CID 26012217
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-(methanesulfonamido)benzenesulfonamide
CID 47084855

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-2-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-2-methyl-3-nitrobenzenesulfonamide (CID 35314287) is N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-2-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-2-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-2-methyl-3-nitrobenzenesulfonamide is COc1ccc([C@@H](C)NS(=O)(=O)c2cccc([N+](=O)[O-])c2C)cc1F.
What is the InChIKey of N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-2-methyl-3-nitrobenzenesulfonamide?
The InChIKey is RWVUXEJZSUZVPZ-LLVKDONJSA-N. The full InChI is InChI=1S/C16H17FN2O5S/c1-10-14(19(20)21)5-4-6-16(10)25(22,23)18-11(2)12-7-8-15(24-3)13(17)9-12/h4-9,11,18H,1-3H3/t11-/m1/s1.
What are the key properties of N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-2-methyl-3-nitrobenzenesulfonamide?
N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-2-methyl-3-nitrobenzenesulfonamide has a molecular weight of 368.39 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-2-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 35314287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).