N-[4-[(2,4-dimethoxyphenyl)sulfamoyl]phenyl]-4-methyl-3-nitrobenzenesulfonamide

C21H21N3O8S2 — CID 2947742

IUPACN-[4-[(2,4-dimethoxyphenyl)sulfamoyl]phenyl]-4-methyl-3-nitrobenzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)cc2)c(OC)c1
InChIInChI=1S/C21H21N3O8S2/c1-14-4-8-18(13-20(14)24(25)26)34(29,30)22-15-5-9-17(10-6-15)33(27,28)23-19-11-7-16(31-2)12-21(19)32-3/h4-13,22-23H,1-3H3
InChIKeyMKORVUDQPKOBFL-UHFFFAOYSA-N
MW507.55 g/mol
LogP3.52
Rot. Bonds9

About N-[4-[(2,4-dimethoxyphenyl)sulfamoyl]phenyl]-4-methyl-3-nitrobenzenesulfonamide

N-[4-[(2,4-dimethoxyphenyl)sulfamoyl]phenyl]-4-methyl-3-nitrobenzenesulfonamide (PubChem CID 2947742) has the molecular formula C21H21N3O8S2 and a molecular weight of 507.55 g/mol. Its IUPAC name is N-[4-[(2,4-dimethoxyphenyl)sulfamoyl]phenyl]-4-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[(2,4-dimethoxyphenyl)sulfamoyl]phenyl]-4-methyl-3-nitrobenzenesulfonamide
PubChem CID2947742
Molecular FormulaC21H21N3O8S2
Molecular Weight507.55 g/mol
Exact Mass507.08
IUPAC NameN-[4-[(2,4-dimethoxyphenyl)sulfamoyl]phenyl]-4-methyl-3-nitrobenzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)cc2)c(OC)c1
InChIInChI=1S/C21H21N3O8S2/c1-14-4-8-18(13-20(14)24(25)26)34(29,30)22-15-5-9-17(10-6-15)33(27,28)23-19-11-7-16(31-2)12-21(19)32-3/h4-13,22-23H,1-3H3
InChIKeyMKORVUDQPKOBFL-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

4-methyl-3-nitro-N-[4-(trifluoromethoxy)phenyl]benzenesulfonamide
CID 7938995
4-methoxy-N-(4-methoxy-2-nitrophenyl)benzenesulfonamide
CID 2843218
N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]-2-methyl-5-nitrobenzenesulfonamide
CID 21367365
3,4-dimethyl-N-(4-methyl-3-nitrophenyl)benzenesulfonamide
CID 22775051
methyl 4,5-dimethoxy-2-[(4-methyl-3-nitrophenyl)sulfonylamino]benzoate
CID 4824340
N-(3-methoxy-4-methylphenyl)-4-nitrobenzenesulfonamide
CID 170925249
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-4-methyl-3-nitrobenzenesulfonamide
CID 9190468
4-methoxy-3-[(4-methyl-3-nitrophenyl)sulfonylamino]benzoic acid
CID 71878117
3,4-difluoro-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 22465707
N-(4-methoxy-2-methylphenyl)-3,4-dimethylbenzenesulfonamide
CID 22202548
N-(4-methoxyphenyl)-4-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 6153192
N-(4-chlorophenyl)-3-nitro-4-[2-[(2,4,6-trimethoxyphenyl)methylidene]hydrazinyl]benzenesulfonamide
CID 5201000

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2,4-dimethoxyphenyl)sulfamoyl]phenyl]-4-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of N-[4-[(2,4-dimethoxyphenyl)sulfamoyl]phenyl]-4-methyl-3-nitrobenzenesulfonamide (CID 2947742) is N-[4-[(2,4-dimethoxyphenyl)sulfamoyl]phenyl]-4-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[4-[(2,4-dimethoxyphenyl)sulfamoyl]phenyl]-4-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[4-[(2,4-dimethoxyphenyl)sulfamoyl]phenyl]-4-methyl-3-nitrobenzenesulfonamide is COc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)cc2)c(OC)c1.
What is the InChIKey of N-[4-[(2,4-dimethoxyphenyl)sulfamoyl]phenyl]-4-methyl-3-nitrobenzenesulfonamide?
The InChIKey is MKORVUDQPKOBFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O8S2/c1-14-4-8-18(13-20(14)24(25)26)34(29,30)22-15-5-9-17(10-6-15)33(27,28)23-19-11-7-16(31-2)12-21(19)32-3/h4-13,22-23H,1-3H3.
What are the key properties of N-[4-[(2,4-dimethoxyphenyl)sulfamoyl]phenyl]-4-methyl-3-nitrobenzenesulfonamide?
N-[4-[(2,4-dimethoxyphenyl)sulfamoyl]phenyl]-4-methyl-3-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-[(2,4-dimethoxyphenyl)sulfamoyl]phenyl]-4-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 2947742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).