4-methyl-3-nitro-N-[(1R)-1-phenylethyl]benzenesulfonamide

C15H16N2O4S — CID 7322854

IUPAC4-methyl-3-nitro-N-[(1R)-1-phenylethyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@H](C)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H16N2O4S/c1-11-8-9-14(10-15(11)17(18)19)22(20,21)16-12(2)13-6-4-3-5-7-13/h3-10,12,16H,1-2H3/t12-/m1/s1
InChIKeyNTKZVGOOKKHPEV-GFCCVEGCSA-N
MW320.37 g/mol
LogP2.94
Rot. Bonds5

About 4-methyl-3-nitro-N-[(1R)-1-phenylethyl]benzenesulfonamide

4-methyl-3-nitro-N-[(1R)-1-phenylethyl]benzenesulfonamide (PubChem CID 7322854) has the molecular formula C15H16N2O4S and a molecular weight of 320.37 g/mol. Its IUPAC name is 4-methyl-3-nitro-N-[(1R)-1-phenylethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-3-nitro-N-[(1R)-1-phenylethyl]benzenesulfonamide
PubChem CID7322854
Molecular FormulaC15H16N2O4S
Molecular Weight320.37 g/mol
Exact Mass320.08
IUPAC Name4-methyl-3-nitro-N-[(1R)-1-phenylethyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@H](C)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H16N2O4S/c1-11-8-9-14(10-15(11)17(18)19)22(20,21)16-12(2)13-6-4-3-5-7-13/h3-10,12,16H,1-2H3/t12-/m1/s1
InChIKeyNTKZVGOOKKHPEV-GFCCVEGCSA-N
XLogP2.94
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3,4-dimethyl-N-[(1S)-1-phenylethyl]benzenesulfonamide
CID 2408945
4-methyl-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 2836744
4-nitro-N-(1-phenylethyl)benzenesulfonamide
CID 625966
N-[(2R)-1-aminopropan-2-yl]-4-methyl-3-nitrobenzenesulfonamide
CID 104873342
4-methyl-3-nitro-N-(1-phenylethyl)aniline
CID 11572424
4-bromo-3-methyl-N-(1-phenylethyl)benzenesulfonamide
CID 42998950
3-(aminomethyl)-4-methyl-N-(1-phenylethyl)benzenesulfonamide
CID 106036342
4-methyl-3-nitro-N-[3-(1-phenylethoxy)propyl]benzenesulfonamide
CID 55488148
methyl 2-[(4-methyl-3-nitrophenyl)sulfonylamino]propanoate
CID 60639260
4-methyl-3-nitro-N',N'-diphenylbenzenesulfonohydrazide
CID 3983594
3-methyl-N-[(1R)-1-phenylethyl]benzenesulfonamide
CID 2423667
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-4-methyl-3-nitrobenzenesulfonamide
CID 9190468

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-nitro-N-[(1R)-1-phenylethyl]benzenesulfonamide?
The IUPAC name of 4-methyl-3-nitro-N-[(1R)-1-phenylethyl]benzenesulfonamide (CID 7322854) is 4-methyl-3-nitro-N-[(1R)-1-phenylethyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-3-nitro-N-[(1R)-1-phenylethyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-3-nitro-N-[(1R)-1-phenylethyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@H](C)c2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-3-nitro-N-[(1R)-1-phenylethyl]benzenesulfonamide?
The InChIKey is NTKZVGOOKKHPEV-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H16N2O4S/c1-11-8-9-14(10-15(11)17(18)19)22(20,21)16-12(2)13-6-4-3-5-7-13/h3-10,12,16H,1-2H3/t12-/m1/s1.
What are the key properties of 4-methyl-3-nitro-N-[(1R)-1-phenylethyl]benzenesulfonamide?
4-methyl-3-nitro-N-[(1R)-1-phenylethyl]benzenesulfonamide has a molecular weight of 320.37 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-nitro-N-[(1R)-1-phenylethyl]benzenesulfonamide is sourced from PubChem (CID 7322854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).