[4-[(4-methoxyphenyl)methylsulfamoyl]-N-methyl-2-nitroanilino] methanesulfonate

C16H19N3O8S2 — CID 175434182

IUPAC[4-[(4-methoxyphenyl)methylsulfamoyl]-N-methyl-2-nitroanilino] methanesulfonate
SMILESCOc1ccc(CNS(=O)(=O)c2ccc(N(C)OS(C)(=O)=O)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H19N3O8S2/c1-18(27-28(3,22)23)15-9-8-14(10-16(15)19(20)21)29(24,25)17-11-12-4-6-13(26-2)7-5-12/h4-10,17H,11H2,1-3H3
InChIKeyDQASBLQPNSCXLP-UHFFFAOYSA-N
MW445.48 g/mol
LogP1.41
Rot. Bonds9

About [4-[(4-methoxyphenyl)methylsulfamoyl]-N-methyl-2-nitroanilino] methanesulfonate

[4-[(4-methoxyphenyl)methylsulfamoyl]-N-methyl-2-nitroanilino] methanesulfonate (PubChem CID 175434182) has the molecular formula C16H19N3O8S2 and a molecular weight of 445.48 g/mol. Its IUPAC name is [4-[(4-methoxyphenyl)methylsulfamoyl]-N-methyl-2-nitroanilino] methanesulfonate.

Molecular Properties

Compound Name[4-[(4-methoxyphenyl)methylsulfamoyl]-N-methyl-2-nitroanilino] methanesulfonate
PubChem CID175434182
Molecular FormulaC16H19N3O8S2
Molecular Weight445.48 g/mol
Exact Mass445.06
IUPAC Name[4-[(4-methoxyphenyl)methylsulfamoyl]-N-methyl-2-nitroanilino] methanesulfonate
SMILESCOc1ccc(CNS(=O)(=O)c2ccc(N(C)OS(C)(=O)=O)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H19N3O8S2/c1-18(27-28(3,22)23)15-9-8-14(10-16(15)19(20)21)29(24,25)17-11-12-4-6-13(26-2)7-5-12/h4-10,17H,11H2,1-3H3
InChIKeyDQASBLQPNSCXLP-UHFFFAOYSA-N
XLogP1.41
TPSA145.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[2-chloroethyl(methyl)amino]-N-[(4-methoxyphenyl)methyl]-3-nitrobenzenesulfonamide
CID 162754049
N-[(4-chlorophenyl)methyl]-4-methoxy-2-nitrobenzenesulfonamide
CID 19872494
4-[(4-methoxyphenyl)methylamino]-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 9282070
5-chloro-N-[(4-methoxyphenyl)methyl]-4-nitrothiophene-2-sulfonamide
CID 146421957
N-[(3-methoxyphenyl)methyl]-4-methyl-3-nitrobenzenesulfonamide
CID 31481454
4-[(4-methoxyphenyl)methylamino]-N-[(2S)-1-methoxypropan-2-yl]-3-nitrobenzenesulfonamide
CID 9282068
N-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 811934
N-[2-(dimethylamino)ethyl]-4-[(3-methoxyphenyl)methyl-methylamino]-3-nitrobenzenesulfonamide
CID 55346987
4-fluoro-3-methoxy-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 7574386
4-N-[(4-methoxyphenyl)methyl]benzene-1,4-disulfonamide
CID 26527057
N-benzyl-4-methoxybenzenesulfonamide
CID 741351
2-hydroxy-N-[(4-methoxyphenyl)methyl]-3-[(2-nitrophenyl)diazenyl]-1H-indole-5-sulfonamide
CID 135971795

Frequently Asked Questions

What is the IUPAC name of [4-[(4-methoxyphenyl)methylsulfamoyl]-N-methyl-2-nitroanilino] methanesulfonate?
The IUPAC name of [4-[(4-methoxyphenyl)methylsulfamoyl]-N-methyl-2-nitroanilino] methanesulfonate (CID 175434182) is [4-[(4-methoxyphenyl)methylsulfamoyl]-N-methyl-2-nitroanilino] methanesulfonate.
What is the SMILES notation for [4-[(4-methoxyphenyl)methylsulfamoyl]-N-methyl-2-nitroanilino] methanesulfonate?
The canonical SMILES for [4-[(4-methoxyphenyl)methylsulfamoyl]-N-methyl-2-nitroanilino] methanesulfonate is COc1ccc(CNS(=O)(=O)c2ccc(N(C)OS(C)(=O)=O)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of [4-[(4-methoxyphenyl)methylsulfamoyl]-N-methyl-2-nitroanilino] methanesulfonate?
The InChIKey is DQASBLQPNSCXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O8S2/c1-18(27-28(3,22)23)15-9-8-14(10-16(15)19(20)21)29(24,25)17-11-12-4-6-13(26-2)7-5-12/h4-10,17H,11H2,1-3H3.
What are the key properties of [4-[(4-methoxyphenyl)methylsulfamoyl]-N-methyl-2-nitroanilino] methanesulfonate?
[4-[(4-methoxyphenyl)methylsulfamoyl]-N-methyl-2-nitroanilino] methanesulfonate has a molecular weight of 445.48 g/mol, XLogP of 1.41, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-methoxyphenyl)methylsulfamoyl]-N-methyl-2-nitroanilino] methanesulfonate is sourced from PubChem (CID 175434182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).