[4-[[(3-nitrobenzoyl)amino]carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate

C22H19N3O7S — CID 26534154

IUPAC[4-[[(3-nitrobenzoyl)amino]carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate
SMILESCc1ccc(C)c(S(=O)(=O)Oc2ccc(C(=O)NNC(=O)c3cccc([N+](=O)[O-])c3)cc2)c1
InChIInChI=1S/C22H19N3O7S/c1-14-6-7-15(2)20(12-14)33(30,31)32-19-10-8-16(9-11-19)21(26)23-24-22(27)17-4-3-5-18(13-17)25(28)29/h3-13H,1-2H3,(H,23,26)(H,24,27)
InChIKeyLUEBZIBTLZWIMZ-UHFFFAOYSA-N
MW469.48 g/mol
LogP3.05
Rot. Bonds6

About [4-[[(3-nitrobenzoyl)amino]carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate

[4-[[(3-nitrobenzoyl)amino]carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate (PubChem CID 26534154) has the molecular formula C22H19N3O7S and a molecular weight of 469.48 g/mol. Its IUPAC name is [4-[[(3-nitrobenzoyl)amino]carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate.

Molecular Properties

Compound Name[4-[[(3-nitrobenzoyl)amino]carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate
PubChem CID26534154
Molecular FormulaC22H19N3O7S
Molecular Weight469.48 g/mol
Exact Mass469.09
IUPAC Name[4-[[(3-nitrobenzoyl)amino]carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate
SMILESCc1ccc(C)c(S(=O)(=O)Oc2ccc(C(=O)NNC(=O)c3cccc([N+](=O)[O-])c3)cc2)c1
InChIInChI=1S/C22H19N3O7S/c1-14-6-7-15(2)20(12-14)33(30,31)32-19-10-8-16(9-11-19)21(26)23-24-22(27)17-4-3-5-18(13-17)25(28)29/h3-13H,1-2H3,(H,23,26)(H,24,27)
InChIKeyLUEBZIBTLZWIMZ-UHFFFAOYSA-N
XLogP3.05
TPSA144.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.48
LogP ≤ 53.05
H-Bond Donors ≤ 52
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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

N'-(4-methylbenzoyl)-3-nitrobenzohydrazide
CID 4506110
4-(2-methyl-5-nitrophenyl)sulfonyloxybenzoic acid
CID 2339166
2,5-dimethyl-N-[4-methylsulfanyl-1-[2-(3-nitrobenzoyl)hydrazinyl]-1-oxobutan-2-yl]benzenesulfonamide
CID 24539917
N-methoxy-4-[[(3-nitrobenzoyl)amino]carbamoyl]benzenesulfonamide
CID 55704286
phenyl 2-methyl-5-nitrobenzenesulfonate
CID 2268936
N'-[2-(2,5-dimethylphenoxy)propanoyl]-3-nitrobenzohydrazide
CID 4945052
N'-[3-(4-methylphenoxy)propanoyl]-3-nitrobenzohydrazide
CID 9333305
[4-[[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate
CID 55776473
[4-(prop-2-enylcarbamoyl)phenyl] 2,5-dimethylbenzenesulfonate
CID 26641488
[4-(butan-2-ylcarbamoyl)phenyl] 2,5-dimethylbenzenesulfonate
CID 3524001
N'-[2-(4-methylphenoxy)butanoyl]-3-nitrobenzohydrazide
CID 4950238
N-tert-butyl-2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoacetamide
CID 3108515

Frequently Asked Questions

What is the IUPAC name of [4-[[(3-nitrobenzoyl)amino]carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate?
The IUPAC name of [4-[[(3-nitrobenzoyl)amino]carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate (CID 26534154) is [4-[[(3-nitrobenzoyl)amino]carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate.
What is the SMILES notation for [4-[[(3-nitrobenzoyl)amino]carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate?
The canonical SMILES for [4-[[(3-nitrobenzoyl)amino]carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate is Cc1ccc(C)c(S(=O)(=O)Oc2ccc(C(=O)NNC(=O)c3cccc([N+](=O)[O-])c3)cc2)c1.
What is the InChIKey of [4-[[(3-nitrobenzoyl)amino]carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate?
The InChIKey is LUEBZIBTLZWIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O7S/c1-14-6-7-15(2)20(12-14)33(30,31)32-19-10-8-16(9-11-19)21(26)23-24-22(27)17-4-3-5-18(13-17)25(28)29/h3-13H,1-2H3,(H,23,26)(H,24,27).
What are the key properties of [4-[[(3-nitrobenzoyl)amino]carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate?
[4-[[(3-nitrobenzoyl)amino]carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate has a molecular weight of 469.48 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(3-nitrobenzoyl)amino]carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate is sourced from PubChem (CID 26534154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).