N-[bis(2-hydroxy-3-methylphenyl)methyl]-2-nitrobenzenesulfonamide

C21H20N2O6S — CID 177410068

IUPACN-[bis(2-hydroxy-3-methylphenyl)methyl]-2-nitrobenzenesulfonamide
SMILESCc1cccc(C(NS(=O)(=O)c2ccccc2[N+](=O)[O-])c2cccc(C)c2O)c1O
InChIInChI=1S/C21H20N2O6S/c1-13-7-5-9-15(20(13)24)19(16-10-6-8-14(2)21(16)25)22-30(28,29)18-12-4-3-11-17(18)23(26)27/h3-12,19,22,24-25H,1-2H3
InChIKeyXFCIMPCZAUFDSV-UHFFFAOYSA-N
MW428.47 g/mol
LogP3.69
Rot. Bonds6

About N-[bis(2-hydroxy-3-methylphenyl)methyl]-2-nitrobenzenesulfonamide

N-[bis(2-hydroxy-3-methylphenyl)methyl]-2-nitrobenzenesulfonamide (PubChem CID 177410068) has the molecular formula C21H20N2O6S and a molecular weight of 428.47 g/mol. Its IUPAC name is N-[bis(2-hydroxy-3-methylphenyl)methyl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[bis(2-hydroxy-3-methylphenyl)methyl]-2-nitrobenzenesulfonamide
PubChem CID177410068
Molecular FormulaC21H20N2O6S
Molecular Weight428.47 g/mol
Exact Mass428.10
IUPAC NameN-[bis(2-hydroxy-3-methylphenyl)methyl]-2-nitrobenzenesulfonamide
SMILESCc1cccc(C(NS(=O)(=O)c2ccccc2[N+](=O)[O-])c2cccc(C)c2O)c1O
InChIInChI=1S/C21H20N2O6S/c1-13-7-5-9-15(20(13)24)19(16-10-6-8-14(2)21(16)25)22-30(28,29)18-12-4-3-11-17(18)23(26)27/h3-12,19,22,24-25H,1-2H3
InChIKeyXFCIMPCZAUFDSV-UHFFFAOYSA-N
XLogP3.69
TPSA129.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-(2-methylphenyl)ethyl]-2-nitrobenzenesulfonamide
CID 42999446
2-nitro-N-[1-(2,4,5-trimethylphenyl)ethyl]benzenesulfonamide
CID 133217921
N-(2,6-dimethylphenyl)-2-nitrobenzenesulfonamide
CID 3266243
2-hydroxy-3-methyl-N'-(2-nitrophenyl)sulfonylbenzohydrazide
CID 1009772
(2R)-2-[(2-nitrophenyl)sulfonylamino]propanoic acid
CID 767454
2-[(2-nitrophenyl)sulfonylamino]propanoic acid
CID 4668880
(2S)-2-[(2-nitrophenyl)sulfonylamino]propanoic acid
CID 767456
N-[1-(2-chlorophenyl)ethyl]-2-nitrobenzenesulfonamide
CID 42999444
N-(2-methylphenyl)-2-nitrobenzenesulfonamide
CID 786523
N-[(2-chlorophenyl)-(2-chloro-6-phenylphenyl)methyl]-2-nitrobenzenesulfonamide
CID 122384960
N-[2-methoxy-2-(2-methylphenyl)ethyl]-2-nitrobenzenesulfonamide
CID 90598879
N-(1-chloropropan-2-yl)-2-nitrobenzenesulfonamide
CID 106442047

Frequently Asked Questions

What is the IUPAC name of N-[bis(2-hydroxy-3-methylphenyl)methyl]-2-nitrobenzenesulfonamide?
The IUPAC name of N-[bis(2-hydroxy-3-methylphenyl)methyl]-2-nitrobenzenesulfonamide (CID 177410068) is N-[bis(2-hydroxy-3-methylphenyl)methyl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[bis(2-hydroxy-3-methylphenyl)methyl]-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[bis(2-hydroxy-3-methylphenyl)methyl]-2-nitrobenzenesulfonamide is Cc1cccc(C(NS(=O)(=O)c2ccccc2[N+](=O)[O-])c2cccc(C)c2O)c1O.
What is the InChIKey of N-[bis(2-hydroxy-3-methylphenyl)methyl]-2-nitrobenzenesulfonamide?
The InChIKey is XFCIMPCZAUFDSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O6S/c1-13-7-5-9-15(20(13)24)19(16-10-6-8-14(2)21(16)25)22-30(28,29)18-12-4-3-11-17(18)23(26)27/h3-12,19,22,24-25H,1-2H3.
What are the key properties of N-[bis(2-hydroxy-3-methylphenyl)methyl]-2-nitrobenzenesulfonamide?
N-[bis(2-hydroxy-3-methylphenyl)methyl]-2-nitrobenzenesulfonamide has a molecular weight of 428.47 g/mol, XLogP of 3.69, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[bis(2-hydroxy-3-methylphenyl)methyl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 177410068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).