propan-2-yl 4-[(4-methyl-3-nitrophenyl)sulfonylamino]benzoate

C17H18N2O6S — CID 4824355

IUPACpropan-2-yl 4-[(4-methyl-3-nitrophenyl)sulfonylamino]benzoate
SMILESCc1ccc(S(=O)(=O)Nc2ccc(C(=O)OC(C)C)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H18N2O6S/c1-11(2)25-17(20)13-5-7-14(8-6-13)18-26(23,24)15-9-4-12(3)16(10-15)19(21)22/h4-11,18H,1-3H3
InChIKeyYQJYDRTYWAKMLV-UHFFFAOYSA-N
MW378.41 g/mol
LogP3.27
Rot. Bonds6

About propan-2-yl 4-[(4-methyl-3-nitrophenyl)sulfonylamino]benzoate

propan-2-yl 4-[(4-methyl-3-nitrophenyl)sulfonylamino]benzoate (PubChem CID 4824355) has the molecular formula C17H18N2O6S and a molecular weight of 378.41 g/mol. Its IUPAC name is propan-2-yl 4-[(4-methyl-3-nitrophenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[(4-methyl-3-nitrophenyl)sulfonylamino]benzoate
PubChem CID4824355
Molecular FormulaC17H18N2O6S
Molecular Weight378.41 g/mol
Exact Mass378.09
IUPAC Namepropan-2-yl 4-[(4-methyl-3-nitrophenyl)sulfonylamino]benzoate
SMILESCc1ccc(S(=O)(=O)Nc2ccc(C(=O)OC(C)C)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H18N2O6S/c1-11(2)25-17(20)13-5-7-14(8-6-13)18-26(23,24)15-9-4-12(3)16(10-15)19(21)22/h4-11,18H,1-3H3
InChIKeyYQJYDRTYWAKMLV-UHFFFAOYSA-N
XLogP3.27
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(4-methyl-3-nitrophenyl)sulfonylamino]-N-(3-methylphenyl)benzamide
CID 26537691
propan-2-yl 4-[(4-acetylphenyl)sulfonylamino]benzoate
CID 7938904
4-[(4-methyl-3-nitrophenyl)sulfonylamino]-N-piperidin-1-ylbenzamide
CID 9271650
4-methyl-3-nitro-N-[4-(trifluoromethoxy)phenyl]benzenesulfonamide
CID 7938995
N-(4-methyl-3-nitrophenyl)-4-(phenylsulfamoyl)benzamide
CID 26576093
propan-2-yl 4-[[4-(1-hydroxyethyl)phenyl]sulfonylamino]benzoate
CID 71898733
N-(1,3-benzodioxol-5-yl)-4-[(4-methyl-3-nitrophenyl)sulfonylamino]benzamide
CID 27648604
N-[3-(2-methoxyethoxy)propyl]-4-[(4-methyl-3-nitrophenyl)sulfonylamino]benzamide
CID 55408015
3,4-dimethyl-N-(4-methyl-3-nitrophenyl)benzenesulfonamide
CID 22775051
4-methyl-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 2836744
N-(4-fluoro-2-methylphenyl)-4-[(4-methyl-3-nitrophenyl)sulfonylamino]benzamide
CID 26886321
N-(3-acetylphenyl)-4-methyl-3-nitrobenzenesulfonamide
CID 2929512

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[(4-methyl-3-nitrophenyl)sulfonylamino]benzoate?
The IUPAC name of propan-2-yl 4-[(4-methyl-3-nitrophenyl)sulfonylamino]benzoate (CID 4824355) is propan-2-yl 4-[(4-methyl-3-nitrophenyl)sulfonylamino]benzoate.
What is the SMILES notation for propan-2-yl 4-[(4-methyl-3-nitrophenyl)sulfonylamino]benzoate?
The canonical SMILES for propan-2-yl 4-[(4-methyl-3-nitrophenyl)sulfonylamino]benzoate is Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)OC(C)C)cc2)cc1[N+](=O)[O-].
What is the InChIKey of propan-2-yl 4-[(4-methyl-3-nitrophenyl)sulfonylamino]benzoate?
The InChIKey is YQJYDRTYWAKMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O6S/c1-11(2)25-17(20)13-5-7-14(8-6-13)18-26(23,24)15-9-4-12(3)16(10-15)19(21)22/h4-11,18H,1-3H3.
What are the key properties of propan-2-yl 4-[(4-methyl-3-nitrophenyl)sulfonylamino]benzoate?
propan-2-yl 4-[(4-methyl-3-nitrophenyl)sulfonylamino]benzoate has a molecular weight of 378.41 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[(4-methyl-3-nitrophenyl)sulfonylamino]benzoate is sourced from PubChem (CID 4824355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).