methyl 3-nitro-5-[[2-nitro-4-(phenylsulfamoyl)anilino]carbamoyl]benzoate

C21H17N5O9S — CID 4215032

IUPACmethyl 3-nitro-5-[[2-nitro-4-(phenylsulfamoyl)anilino]carbamoyl]benzoate
SMILESCOC(=O)c1cc(C(=O)NNc2ccc(S(=O)(=O)Nc3ccccc3)cc2[N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C21H17N5O9S/c1-35-21(28)14-9-13(10-16(11-14)25(29)30)20(27)23-22-18-8-7-17(12-19(18)26(31)32)36(33,34)24-15-5-3-2-4-6-15/h2-12,22,24H,1H3,(H,23,27)
InChIKeySUZFKANDNULJHV-UHFFFAOYSA-N
MW515.46 g/mol
LogP2.85
Rot. Bonds9

About methyl 3-nitro-5-[[2-nitro-4-(phenylsulfamoyl)anilino]carbamoyl]benzoate

methyl 3-nitro-5-[[2-nitro-4-(phenylsulfamoyl)anilino]carbamoyl]benzoate (PubChem CID 4215032) has the molecular formula C21H17N5O9S and a molecular weight of 515.46 g/mol. Its IUPAC name is methyl 3-nitro-5-[[2-nitro-4-(phenylsulfamoyl)anilino]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-nitro-5-[[2-nitro-4-(phenylsulfamoyl)anilino]carbamoyl]benzoate
PubChem CID4215032
Molecular FormulaC21H17N5O9S
Molecular Weight515.46 g/mol
Exact Mass515.07
IUPAC Namemethyl 3-nitro-5-[[2-nitro-4-(phenylsulfamoyl)anilino]carbamoyl]benzoate
SMILESCOC(=O)c1cc(C(=O)NNc2ccc(S(=O)(=O)Nc3ccccc3)cc2[N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C21H17N5O9S/c1-35-21(28)14-9-13(10-16(11-14)25(29)30)20(27)23-22-18-8-7-17(12-19(18)26(31)32)36(33,34)24-15-5-3-2-4-6-15/h2-12,22,24H,1H3,(H,23,27)
InChIKeySUZFKANDNULJHV-UHFFFAOYSA-N
XLogP2.85
TPSA199.88 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.46
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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-methoxyethylamino)-3-nitro-N-phenylbenzenesulfonamide
CID 9186192
3,5-dinitro-N'-phenylbenzohydrazide
CID 78774569
N-(4-methoxy-2-nitrophenyl)-3-(phenylsulfamoyl)benzamide
CID 19257356
methyl 3-[2-nitro-4-(propan-2-ylsulfamoyl)anilino]benzoate
CID 4854252
methyl 3-[(2-benzoyl-4-chlorophenyl)carbamoyl]-5-nitrobenzoate
CID 1279650
N-(4-fluorophenyl)-3-[[2-nitro-4-(trifluoromethyl)anilino]carbamoyl]benzenesulfonamide
CID 4282380
N-(4-methoxyphenyl)-3-nitro-4-[2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]benzenesulfonamide
CID 3647565
4-[(2-methoxyphenyl)methylamino]-3-nitro-N-phenylbenzenesulfonamide
CID 4546481
4-[(4-methoxyphenyl)methylamino]-3-nitro-N-phenylbenzenesulfonamide
CID 9282022
4-[(1-methoxycyclobutyl)methylamino]-3-nitro-N-phenylbenzenesulfonamide
CID 133459971
methyl 3-nitro-5-[(2-phenylphenyl)carbamoyl]benzoate
CID 26727539
4-[2-[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]hydrazinyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 4830001

Frequently Asked Questions

What is the IUPAC name of methyl 3-nitro-5-[[2-nitro-4-(phenylsulfamoyl)anilino]carbamoyl]benzoate?
The IUPAC name of methyl 3-nitro-5-[[2-nitro-4-(phenylsulfamoyl)anilino]carbamoyl]benzoate (CID 4215032) is methyl 3-nitro-5-[[2-nitro-4-(phenylsulfamoyl)anilino]carbamoyl]benzoate.
What is the SMILES notation for methyl 3-nitro-5-[[2-nitro-4-(phenylsulfamoyl)anilino]carbamoyl]benzoate?
The canonical SMILES for methyl 3-nitro-5-[[2-nitro-4-(phenylsulfamoyl)anilino]carbamoyl]benzoate is COC(=O)c1cc(C(=O)NNc2ccc(S(=O)(=O)Nc3ccccc3)cc2[N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-nitro-5-[[2-nitro-4-(phenylsulfamoyl)anilino]carbamoyl]benzoate?
The InChIKey is SUZFKANDNULJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O9S/c1-35-21(28)14-9-13(10-16(11-14)25(29)30)20(27)23-22-18-8-7-17(12-19(18)26(31)32)36(33,34)24-15-5-3-2-4-6-15/h2-12,22,24H,1H3,(H,23,27).
What are the key properties of methyl 3-nitro-5-[[2-nitro-4-(phenylsulfamoyl)anilino]carbamoyl]benzoate?
methyl 3-nitro-5-[[2-nitro-4-(phenylsulfamoyl)anilino]carbamoyl]benzoate has a molecular weight of 515.46 g/mol, XLogP of 2.85, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-nitro-5-[[2-nitro-4-(phenylsulfamoyl)anilino]carbamoyl]benzoate is sourced from PubChem (CID 4215032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).