N-[(2S)-4-(2-hydroxyphenyl)butan-2-yl]-4-methyl-N-(2-nitrophenyl)benzenesulfonamide

C23H24N2O5S — CID 101449396

IUPACN-[(2S)-4-(2-hydroxyphenyl)butan-2-yl]-4-methyl-N-(2-nitrophenyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(c2ccccc2[N+](=O)[O-])[C@@H](C)CCc2ccccc2O)cc1
InChIInChI=1S/C23H24N2O5S/c1-17-11-15-20(16-12-17)31(29,30)24(21-8-4-5-9-22(21)25(27)28)18(2)13-14-19-7-3-6-10-23(19)26/h3-12,15-16,18,26H,13-14H2,1-2H3/t18-/m0/s1
InChIKeyWTNYYDBGPUJISG-SFHVURJKSA-N
MW440.52 g/mol
LogP4.83
Rot. Bonds8

About N-[(2S)-4-(2-hydroxyphenyl)butan-2-yl]-4-methyl-N-(2-nitrophenyl)benzenesulfonamide

N-[(2S)-4-(2-hydroxyphenyl)butan-2-yl]-4-methyl-N-(2-nitrophenyl)benzenesulfonamide (PubChem CID 101449396) has the molecular formula C23H24N2O5S and a molecular weight of 440.52 g/mol. Its IUPAC name is N-[(2S)-4-(2-hydroxyphenyl)butan-2-yl]-4-methyl-N-(2-nitrophenyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-4-(2-hydroxyphenyl)butan-2-yl]-4-methyl-N-(2-nitrophenyl)benzenesulfonamide
PubChem CID101449396
Molecular FormulaC23H24N2O5S
Molecular Weight440.52 g/mol
Exact Mass440.14
IUPAC NameN-[(2S)-4-(2-hydroxyphenyl)butan-2-yl]-4-methyl-N-(2-nitrophenyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(c2ccccc2[N+](=O)[O-])[C@@H](C)CCc2ccccc2O)cc1
InChIInChI=1S/C23H24N2O5S/c1-17-11-15-20(16-12-17)31(29,30)24(21-8-4-5-9-22(21)25(27)28)18(2)13-14-19-7-3-6-10-23(19)26/h3-12,15-16,18,26H,13-14H2,1-2H3/t18-/m0/s1
InChIKeyWTNYYDBGPUJISG-SFHVURJKSA-N
XLogP4.83
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 54.83
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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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-(2-hydroxyphenyl)butan-2-yl]-4-methyl-N-(2-nitrophenyl)benzenesulfonamide?
The IUPAC name of N-[(2S)-4-(2-hydroxyphenyl)butan-2-yl]-4-methyl-N-(2-nitrophenyl)benzenesulfonamide (CID 101449396) is N-[(2S)-4-(2-hydroxyphenyl)butan-2-yl]-4-methyl-N-(2-nitrophenyl)benzenesulfonamide.
What is the SMILES notation for N-[(2S)-4-(2-hydroxyphenyl)butan-2-yl]-4-methyl-N-(2-nitrophenyl)benzenesulfonamide?
The canonical SMILES for N-[(2S)-4-(2-hydroxyphenyl)butan-2-yl]-4-methyl-N-(2-nitrophenyl)benzenesulfonamide is Cc1ccc(S(=O)(=O)N(c2ccccc2[N+](=O)[O-])[C@@H](C)CCc2ccccc2O)cc1.
What is the InChIKey of N-[(2S)-4-(2-hydroxyphenyl)butan-2-yl]-4-methyl-N-(2-nitrophenyl)benzenesulfonamide?
The InChIKey is WTNYYDBGPUJISG-SFHVURJKSA-N. The full InChI is InChI=1S/C23H24N2O5S/c1-17-11-15-20(16-12-17)31(29,30)24(21-8-4-5-9-22(21)25(27)28)18(2)13-14-19-7-3-6-10-23(19)26/h3-12,15-16,18,26H,13-14H2,1-2H3/t18-/m0/s1.
What are the key properties of N-[(2S)-4-(2-hydroxyphenyl)butan-2-yl]-4-methyl-N-(2-nitrophenyl)benzenesulfonamide?
N-[(2S)-4-(2-hydroxyphenyl)butan-2-yl]-4-methyl-N-(2-nitrophenyl)benzenesulfonamide has a molecular weight of 440.52 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-(2-hydroxyphenyl)butan-2-yl]-4-methyl-N-(2-nitrophenyl)benzenesulfonamide is sourced from PubChem (CID 101449396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).