4-methyl-3-nitro-N-[(2,3,4-trimethoxyphenyl)methyl]benzenesulfonamide

C17H20N2O7S — CID 94639523

IUPAC4-methyl-3-nitro-N-[(2,3,4-trimethoxyphenyl)methyl]benzenesulfonamide
SMILESCOc1ccc(CNS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)c(OC)c1OC
InChIInChI=1S/C17H20N2O7S/c1-11-5-7-13(9-14(11)19(20)21)27(22,23)18-10-12-6-8-15(24-2)17(26-4)16(12)25-3/h5-9,18H,10H2,1-4H3
InChIKeyWYEOMWRUPCRXAQ-UHFFFAOYSA-N
MW396.42 g/mol
LogP2.41
Rot. Bonds8

About 4-methyl-3-nitro-N-[(2,3,4-trimethoxyphenyl)methyl]benzenesulfonamide

4-methyl-3-nitro-N-[(2,3,4-trimethoxyphenyl)methyl]benzenesulfonamide (PubChem CID 94639523) has the molecular formula C17H20N2O7S and a molecular weight of 396.42 g/mol. Its IUPAC name is 4-methyl-3-nitro-N-[(2,3,4-trimethoxyphenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-3-nitro-N-[(2,3,4-trimethoxyphenyl)methyl]benzenesulfonamide
PubChem CID94639523
Molecular FormulaC17H20N2O7S
Molecular Weight396.42 g/mol
Exact Mass396.10
IUPAC Name4-methyl-3-nitro-N-[(2,3,4-trimethoxyphenyl)methyl]benzenesulfonamide
SMILESCOc1ccc(CNS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)c(OC)c1OC
InChIInChI=1S/C17H20N2O7S/c1-11-5-7-13(9-14(11)19(20)21)27(22,23)18-10-12-6-8-15(24-2)17(26-4)16(12)25-3/h5-9,18H,10H2,1-4H3
InChIKeyWYEOMWRUPCRXAQ-UHFFFAOYSA-N
XLogP2.41
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-bromo-N-[(2,3,4-trimethoxyphenyl)methyl]benzenesulfonamide
CID 94639528
2,5-dimethyl-N-[(2,3,4-trimethoxyphenyl)methyl]benzenesulfonamide
CID 94639542
N-(2-methoxyethyl)-4-methyl-3-nitrobenzenesulfonamide
CID 5189780
N-methyl-4-[(4-methyl-3-nitrophenyl)sulfonylamino]-N-[(2,3,4-trimethoxyphenyl)methyl]benzamide
CID 24980139
N-[(3-methoxyphenyl)methyl]-4-methyl-3-nitrobenzenesulfonamide
CID 31481454
3-methyl-4-nitro-N-[(2,3,4-trimethoxyphenyl)methyl]aniline
CID 60507459
N-[(2-methoxy-5-methylphenyl)methyl]-3-nitrobenzenesulfonamide
CID 110779880
N-[(2S)-2-hydroxypropyl]-4-methoxy-3-nitrobenzenesulfonamide
CID 83030727
4-methyl-3-nitro-N-prop-2-ynylbenzenesulfonamide
CID 9356117
N-butyl-4-methyl-3-nitrobenzenesulfonamide
CID 2836737
N-(3-hydroxybutyl)-4-methyl-3-nitrobenzenesulfonamide
CID 64910826
N-(2-aminobutyl)-4-methyl-3-nitrobenzenesulfonamide
CID 63731169

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-nitro-N-[(2,3,4-trimethoxyphenyl)methyl]benzenesulfonamide?
The IUPAC name of 4-methyl-3-nitro-N-[(2,3,4-trimethoxyphenyl)methyl]benzenesulfonamide (CID 94639523) is 4-methyl-3-nitro-N-[(2,3,4-trimethoxyphenyl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-3-nitro-N-[(2,3,4-trimethoxyphenyl)methyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-3-nitro-N-[(2,3,4-trimethoxyphenyl)methyl]benzenesulfonamide is COc1ccc(CNS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)c(OC)c1OC.
What is the InChIKey of 4-methyl-3-nitro-N-[(2,3,4-trimethoxyphenyl)methyl]benzenesulfonamide?
The InChIKey is WYEOMWRUPCRXAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O7S/c1-11-5-7-13(9-14(11)19(20)21)27(22,23)18-10-12-6-8-15(24-2)17(26-4)16(12)25-3/h5-9,18H,10H2,1-4H3.
What are the key properties of 4-methyl-3-nitro-N-[(2,3,4-trimethoxyphenyl)methyl]benzenesulfonamide?
4-methyl-3-nitro-N-[(2,3,4-trimethoxyphenyl)methyl]benzenesulfonamide has a molecular weight of 396.42 g/mol, XLogP of 2.41, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-nitro-N-[(2,3,4-trimethoxyphenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 94639523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).