N-[4-(hydroxymethyl)phenyl]-4-methyl-2-nitrobenzenesulfonamide

C14H14N2O5S — CID 90841659

IUPACN-[4-(hydroxymethyl)phenyl]-4-methyl-2-nitrobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(CO)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H14N2O5S/c1-10-2-7-14(13(8-10)16(18)19)22(20,21)15-12-5-3-11(9-17)4-6-12/h2-8,15,17H,9H2,1H3
InChIKeyNECVTYQNGYUQDP-UHFFFAOYSA-N
MW322.34 g/mol
LogP2.20
Rot. Bonds5

About N-[4-(hydroxymethyl)phenyl]-4-methyl-2-nitrobenzenesulfonamide

N-[4-(hydroxymethyl)phenyl]-4-methyl-2-nitrobenzenesulfonamide (PubChem CID 90841659) has the molecular formula C14H14N2O5S and a molecular weight of 322.34 g/mol. Its IUPAC name is N-[4-(hydroxymethyl)phenyl]-4-methyl-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(hydroxymethyl)phenyl]-4-methyl-2-nitrobenzenesulfonamide
PubChem CID90841659
Molecular FormulaC14H14N2O5S
Molecular Weight322.34 g/mol
Exact Mass322.06
IUPAC NameN-[4-(hydroxymethyl)phenyl]-4-methyl-2-nitrobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(CO)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H14N2O5S/c1-10-2-7-14(13(8-10)16(18)19)22(20,21)15-12-5-3-11(9-17)4-6-12/h2-8,15,17H,9H2,1H3
InChIKeyNECVTYQNGYUQDP-UHFFFAOYSA-N
XLogP2.20
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 52.20
H-Bond Donors ≤ 52
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

4-chloro-N-(4-methylphenyl)-2-nitrobenzenesulfonamide
CID 39992748
4-methyl-N-[2-[(4-methyl-2-nitrophenyl)sulfonylamino]phenyl]-2-nitrobenzenesulfonamide
CID 100971716
N-[4-(hydroxymethyl)phenyl]-2,4,6-trimethylbenzenesulfonamide
CID 64795077
[4-[(5-methyl-2-nitroanilino)methyl]phenyl]methanol
CID 107232360
5-bromo-N-(4-methylphenyl)-2-nitrobenzenesulfonamide
CID 61016849
N-hydroxy-4-[[(4-methyl-2-nitrophenyl)sulfonylamino]methyl]benzamide
CID 87748582
N-(4-chloro-3-nitrophenyl)-2,4-dimethylbenzenesulfonamide
CID 22775100
N-(2-amino-2-phenylethyl)-4-methyl-2-nitrobenzenesulfonamide
CID 84591511
2-methyl-N-(4-methylphenyl)-3-nitrobenzenesulfonamide
CID 38771912
4-[[4-(hydroxymethyl)phenyl]sulfamoyl]-5-methylfuran-2-carboxylic acid
CID 115778042
N-(3,5-dimethylphenyl)-2-nitrobenzenesulfonamide
CID 779865
N-(4-chloro-3-nitrophenyl)-2,5-dimethylbenzenesulfonamide
CID 8523375

Frequently Asked Questions

What is the IUPAC name of N-[4-(hydroxymethyl)phenyl]-4-methyl-2-nitrobenzenesulfonamide?
The IUPAC name of N-[4-(hydroxymethyl)phenyl]-4-methyl-2-nitrobenzenesulfonamide (CID 90841659) is N-[4-(hydroxymethyl)phenyl]-4-methyl-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[4-(hydroxymethyl)phenyl]-4-methyl-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[4-(hydroxymethyl)phenyl]-4-methyl-2-nitrobenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccc(CO)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[4-(hydroxymethyl)phenyl]-4-methyl-2-nitrobenzenesulfonamide?
The InChIKey is NECVTYQNGYUQDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O5S/c1-10-2-7-14(13(8-10)16(18)19)22(20,21)15-12-5-3-11(9-17)4-6-12/h2-8,15,17H,9H2,1H3.
What are the key properties of N-[4-(hydroxymethyl)phenyl]-4-methyl-2-nitrobenzenesulfonamide?
N-[4-(hydroxymethyl)phenyl]-4-methyl-2-nitrobenzenesulfonamide has a molecular weight of 322.34 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(hydroxymethyl)phenyl]-4-methyl-2-nitrobenzenesulfonamide is sourced from PubChem (CID 90841659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).