N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]-2-methyl-5-nitrobenzenesulfonamide

C21H21N3O8S2 — CID 21367365

IUPACN-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]-2-methyl-5-nitrobenzenesulfonamide
SMILESCOc1ccc(OC)c(NS(=O)(=O)c2ccc(NS(=O)(=O)c3cc([N+](=O)[O-])ccc3C)cc2)c1
InChIInChI=1S/C21H21N3O8S2/c1-14-4-7-16(24(25)26)12-21(14)34(29,30)22-15-5-9-18(10-6-15)33(27,28)23-19-13-17(31-2)8-11-20(19)32-3/h4-13,22-23H,1-3H3
InChIKeyQQSDAOJIEBWMRT-UHFFFAOYSA-N
MW507.55 g/mol
LogP3.52
Rot. Bonds9

About N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]-2-methyl-5-nitrobenzenesulfonamide

N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]-2-methyl-5-nitrobenzenesulfonamide (PubChem CID 21367365) has the molecular formula C21H21N3O8S2 and a molecular weight of 507.55 g/mol. Its IUPAC name is N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]-2-methyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]-2-methyl-5-nitrobenzenesulfonamide
PubChem CID21367365
Molecular FormulaC21H21N3O8S2
Molecular Weight507.55 g/mol
Exact Mass507.08
IUPAC NameN-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]-2-methyl-5-nitrobenzenesulfonamide
SMILESCOc1ccc(OC)c(NS(=O)(=O)c2ccc(NS(=O)(=O)c3cc([N+](=O)[O-])ccc3C)cc2)c1
InChIInChI=1S/C21H21N3O8S2/c1-14-4-7-16(24(25)26)12-21(14)34(29,30)22-15-5-9-18(10-6-15)33(27,28)23-19-13-17(31-2)8-11-20(19)32-3/h4-13,22-23H,1-3H3
InChIKeyQQSDAOJIEBWMRT-UHFFFAOYSA-N
XLogP3.52
TPSA153.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.55
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(2,5-dimethoxyphenyl)-2-methoxy-5-nitrobenzenesulfonamide
CID 8822749
2-methyl-5-nitro-N-[4-(phenylsulfamoyl)phenyl]benzenesulfonamide
CID 21173747
N-(2,5-dimethoxyphenyl)-3-nitrobenzenesulfonamide
CID 2885763
N-(3-methoxy-4-methylphenyl)-4-nitrobenzenesulfonamide
CID 170925249
N-[4-[(2,4-dimethoxyphenyl)sulfamoyl]phenyl]-4-methyl-3-nitrobenzenesulfonamide
CID 2947742
N-(4-iodophenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 2920673
N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]-3-iodo-4-methoxybenzenesulfonamide
CID 126412231
N-(2-methoxy-5-nitrophenyl)-4-methylsulfonylbenzenesulfonamide
CID 39392767
N-(2-methoxy-5-nitrophenyl)benzenesulfonamide
CID 798871
N-(4-fluorophenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 2796540
N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]-2-methyl-5-nitrobenzenesulfonamide
CID 43955516
N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-2-methyl-5-nitrobenzenesulfonamide
CID 27665299

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]-2-methyl-5-nitrobenzenesulfonamide?
The IUPAC name of N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]-2-methyl-5-nitrobenzenesulfonamide (CID 21367365) is N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]-2-methyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]-2-methyl-5-nitrobenzenesulfonamide?
The canonical SMILES for N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]-2-methyl-5-nitrobenzenesulfonamide is COc1ccc(OC)c(NS(=O)(=O)c2ccc(NS(=O)(=O)c3cc([N+](=O)[O-])ccc3C)cc2)c1.
What is the InChIKey of N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]-2-methyl-5-nitrobenzenesulfonamide?
The InChIKey is QQSDAOJIEBWMRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O8S2/c1-14-4-7-16(24(25)26)12-21(14)34(29,30)22-15-5-9-18(10-6-15)33(27,28)23-19-13-17(31-2)8-11-20(19)32-3/h4-13,22-23H,1-3H3.
What are the key properties of N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]-2-methyl-5-nitrobenzenesulfonamide?
N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]-2-methyl-5-nitrobenzenesulfonamide has a molecular weight of 507.55 g/mol, XLogP of 3.52, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]-2-methyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 21367365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).