N-[(4-methoxyphenyl)methyl]-4-nitrobenzenesulfonamide

C14H14N2O5S — CID 1379173

IUPACN-[(4-methoxyphenyl)methyl]-4-nitrobenzenesulfonamide
SMILESCOc1ccc(CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C14H14N2O5S/c1-21-13-6-2-11(3-7-13)10-15-22(19,20)14-8-4-12(5-9-14)16(17)18/h2-9,15H,10H2,1H3
InChIKeyRVRDNSLFNJNMLR-UHFFFAOYSA-N
MW322.34 g/mol
LogP2.08
Rot. Bonds6

About N-[(4-methoxyphenyl)methyl]-4-nitrobenzenesulfonamide

N-[(4-methoxyphenyl)methyl]-4-nitrobenzenesulfonamide (PubChem CID 1379173) has the molecular formula C14H14N2O5S and a molecular weight of 322.34 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-4-nitrobenzenesulfonamide
PubChem CID1379173
Molecular FormulaC14H14N2O5S
Molecular Weight322.34 g/mol
Exact Mass322.06
IUPAC NameN-[(4-methoxyphenyl)methyl]-4-nitrobenzenesulfonamide
SMILESCOc1ccc(CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C14H14N2O5S/c1-21-13-6-2-11(3-7-13)10-15-22(19,20)14-8-4-12(5-9-14)16(17)18/h2-9,15H,10H2,1H3
InChIKeyRVRDNSLFNJNMLR-UHFFFAOYSA-N
XLogP2.08
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 52.08
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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Related Compounds

N-(4-Methoxybenzylidene)-4-sulfamoylaniline
CID 625902
N-(4-Methoxy-2-nitrophenyl)-4-methylbenzenesulfonamide
CID 225676
4-[(4-Nitrophenyl)methoxy]benzenesulfonamide
CID 43342481
N-[2-(4-methoxyphenyl)ethyl]-3-nitrobenzenesulfonamide
CID 2886234
N-(2-methoxyphenyl)-4-nitrobenzenesulfonamide
CID 835338
4-[(4-Methoxybenzyl)amino]benzenesulfonamide
CID 834412
N-ethyl-4-(4-nitrophenoxy)benzenesulfonamide
CID 44531247
N-(4-methoxyphenyl)-4-nitrobenzenesulfonamide
CID 750280
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-nitrobenzenesulfonamide
CID 1129586
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-nitrobenzenesulfonamide
CID 1129577
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-nitrobenzenesulfonamide
CID 8471912
4-Amino-N-(4-methoxybenzyl)benzenesulfonamide
CID 1133828

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-4-nitrobenzenesulfonamide (CID 1379173) is N-[(4-methoxyphenyl)methyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-4-nitrobenzenesulfonamide is COc1ccc(CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-4-nitrobenzenesulfonamide?
The InChIKey is RVRDNSLFNJNMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O5S/c1-21-13-6-2-11(3-7-13)10-15-22(19,20)14-8-4-12(5-9-14)16(17)18/h2-9,15H,10H2,1H3.
What are the key properties of N-[(4-methoxyphenyl)methyl]-4-nitrobenzenesulfonamide?
N-[(4-methoxyphenyl)methyl]-4-nitrobenzenesulfonamide has a molecular weight of 322.34 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 1379173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).