[4-[(2-methyl-4-propan-2-yloxyphenyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate

C23H22N2O7S — CID 55887041

IUPAC[4-[(2-methyl-4-propan-2-yloxyphenyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate
SMILESCc1cc(OC(C)C)ccc1NC(=O)c1ccc(OS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C23H22N2O7S/c1-15(2)31-20-11-12-22(16(3)13-20)24-23(26)17-7-9-19(10-8-17)32-33(29,30)21-6-4-5-18(14-21)25(27)28/h4-15H,1-3H3,(H,24,26)
InChIKeyPKNMHFYJWDDUNN-UHFFFAOYSA-N
MW470.50 g/mol
LogP4.71
Rot. Bonds8

About [4-[(2-methyl-4-propan-2-yloxyphenyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate

[4-[(2-methyl-4-propan-2-yloxyphenyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate (PubChem CID 55887041) has the molecular formula C23H22N2O7S and a molecular weight of 470.50 g/mol. Its IUPAC name is [4-[(2-methyl-4-propan-2-yloxyphenyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate.

Molecular Properties

Compound Name[4-[(2-methyl-4-propan-2-yloxyphenyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate
PubChem CID55887041
Molecular FormulaC23H22N2O7S
Molecular Weight470.50 g/mol
Exact Mass470.11
IUPAC Name[4-[(2-methyl-4-propan-2-yloxyphenyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate
SMILESCc1cc(OC(C)C)ccc1NC(=O)c1ccc(OS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C23H22N2O7S/c1-15(2)31-20-11-12-22(16(3)13-20)24-23(26)17-7-9-19(10-8-17)32-33(29,30)21-6-4-5-18(14-21)25(27)28/h4-15H,1-3H3,(H,24,26)
InChIKeyPKNMHFYJWDDUNN-UHFFFAOYSA-N
XLogP4.71
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 54.71
H-Bond Donors ≤ 51
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

[4-[[4-(difluoromethoxy)phenyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 26800950
[4-[(4-carbamoylphenyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 26252851
[4-[(4-ethylphenyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 26412704
methyl 3-[[4-(3-nitrophenyl)sulfonyloxybenzoyl]amino]thiophene-2-carboxylate
CID 26704916
[4-[(3,4-dimethoxyphenyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 26364572
N-(2-methyl-4-propan-2-yloxyphenyl)-4-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 55888323
4-(3-nitrophenyl)sulfonyloxybenzoic acid
CID 2384568
N-(2-methyl-4-propan-2-yloxyphenyl)-4-(phenylsulfamoyl)benzamide
CID 55945032
[4-[[6-(dimethylamino)-3-pyridinyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 55496864
N-(2,4-dimethylphenyl)-4-[(3-nitrophenyl)sulfonylamino]benzamide
CID 26538703
N-[(2-methyl-4-nitrophenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 2898707
[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)phenyl] 3-nitrobenzenesulfonate
CID 26070532

Frequently Asked Questions

What is the IUPAC name of [4-[(2-methyl-4-propan-2-yloxyphenyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate?
The IUPAC name of [4-[(2-methyl-4-propan-2-yloxyphenyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate (CID 55887041) is [4-[(2-methyl-4-propan-2-yloxyphenyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate.
What is the SMILES notation for [4-[(2-methyl-4-propan-2-yloxyphenyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate?
The canonical SMILES for [4-[(2-methyl-4-propan-2-yloxyphenyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate is Cc1cc(OC(C)C)ccc1NC(=O)c1ccc(OS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of [4-[(2-methyl-4-propan-2-yloxyphenyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate?
The InChIKey is PKNMHFYJWDDUNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O7S/c1-15(2)31-20-11-12-22(16(3)13-20)24-23(26)17-7-9-19(10-8-17)32-33(29,30)21-6-4-5-18(14-21)25(27)28/h4-15H,1-3H3,(H,24,26).
What are the key properties of [4-[(2-methyl-4-propan-2-yloxyphenyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate?
[4-[(2-methyl-4-propan-2-yloxyphenyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate has a molecular weight of 470.50 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-methyl-4-propan-2-yloxyphenyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate is sourced from PubChem (CID 55887041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).