N-(3-methoxyphenyl)-N-[(2-methylphenyl)methyl]-4-nitrobenzenesulfonamide

C21H20N2O5S — CID 46022402

IUPACN-(3-methoxyphenyl)-N-[(2-methylphenyl)methyl]-4-nitrobenzenesulfonamide
SMILESCOc1cccc(N(Cc2ccccc2C)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C21H20N2O5S/c1-16-6-3-4-7-17(16)15-22(19-8-5-9-20(14-19)28-2)29(26,27)21-12-10-18(11-13-21)23(24)25/h3-14H,15H2,1-2H3
InChIKeyTWGSNWKDZKPCKG-UHFFFAOYSA-N
MW412.47 g/mol
LogP4.31
Rot. Bonds7

About N-(3-methoxyphenyl)-N-[(2-methylphenyl)methyl]-4-nitrobenzenesulfonamide

N-(3-methoxyphenyl)-N-[(2-methylphenyl)methyl]-4-nitrobenzenesulfonamide (PubChem CID 46022402) has the molecular formula C21H20N2O5S and a molecular weight of 412.47 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-N-[(2-methylphenyl)methyl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-N-[(2-methylphenyl)methyl]-4-nitrobenzenesulfonamide
PubChem CID46022402
Molecular FormulaC21H20N2O5S
Molecular Weight412.47 g/mol
Exact Mass412.11
IUPAC NameN-(3-methoxyphenyl)-N-[(2-methylphenyl)methyl]-4-nitrobenzenesulfonamide
SMILESCOc1cccc(N(Cc2ccccc2C)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C21H20N2O5S/c1-16-6-3-4-7-17(16)15-22(19-8-5-9-20(14-19)28-2)29(26,27)21-12-10-18(11-13-21)23(24)25/h3-14H,15H2,1-2H3
InChIKeyTWGSNWKDZKPCKG-UHFFFAOYSA-N
XLogP4.31
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 54.31
H-Bond Donors ≤ 50
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-(3-bromophenyl)-N-[(2-methylphenyl)methyl]-4-nitrobenzenesulfonamide
CID 46022689
N-ethyl-N-(3-methoxyphenyl)-4-nitrobenzenesulfonamide
CID 100525748
N-(4-methoxyphenyl)-N-[(3-methoxyphenyl)methyl]-4-nitrobenzenesulfonamide
CID 46022697
2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-(2-methyl-5-nitrophenyl)acetamide
CID 1296001
N-benzyl-N-(3-methoxyphenyl)benzenesulfonamide
CID 24718071
4-fluoro-N-(4-methoxyphenyl)-N-[(2-methylphenyl)methyl]benzenesulfonamide
CID 46021847
N-(3-methoxyphenyl)-3-nitro-N-prop-2-enylbenzenesulfonamide
CID 100521024
N-(3-methylphenyl)-N-[(3-methylphenyl)methyl]-4-nitrobenzenesulfonamide
CID 46022749
N-[(2,4-difluorophenyl)methyl]-N-(3-methoxyphenyl)-4-methylbenzenesulfonamide
CID 46021806
N-benzyl-4-chloro-N-(3-methoxyphenyl)benzenesulfonamide
CID 46021774
4-methoxy-N-methyl-N-[(2-methylphenyl)methyl]-2-nitrobenzenesulfonamide
CID 31070036
4-(3-methoxy-N-(3-nitrophenyl)sulfonylanilino)butanoic acid
CID 50891561

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-N-[(2-methylphenyl)methyl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-(3-methoxyphenyl)-N-[(2-methylphenyl)methyl]-4-nitrobenzenesulfonamide (CID 46022402) is N-(3-methoxyphenyl)-N-[(2-methylphenyl)methyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-(3-methoxyphenyl)-N-[(2-methylphenyl)methyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-(3-methoxyphenyl)-N-[(2-methylphenyl)methyl]-4-nitrobenzenesulfonamide is COc1cccc(N(Cc2ccccc2C)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of N-(3-methoxyphenyl)-N-[(2-methylphenyl)methyl]-4-nitrobenzenesulfonamide?
The InChIKey is TWGSNWKDZKPCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5S/c1-16-6-3-4-7-17(16)15-22(19-8-5-9-20(14-19)28-2)29(26,27)21-12-10-18(11-13-21)23(24)25/h3-14H,15H2,1-2H3.
What are the key properties of N-(3-methoxyphenyl)-N-[(2-methylphenyl)methyl]-4-nitrobenzenesulfonamide?
N-(3-methoxyphenyl)-N-[(2-methylphenyl)methyl]-4-nitrobenzenesulfonamide has a molecular weight of 412.47 g/mol, XLogP of 4.31, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)-N-[(2-methylphenyl)methyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 46022402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).