1,1-dimethyl-3-[2-[(2-methyl-5-nitrophenyl)sulfonylamino]phenyl]urea

C16H18N4O5S — CID 55811259

IUPAC1,1-dimethyl-3-[2-[(2-methyl-5-nitrophenyl)sulfonylamino]phenyl]urea
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1NC(=O)N(C)C
InChIInChI=1S/C16H18N4O5S/c1-11-8-9-12(20(22)23)10-15(11)26(24,25)18-14-7-5-4-6-13(14)17-16(21)19(2)3/h4-10,18H,1-3H3,(H,17,21)
InChIKeyTYJVGOCQUIJKIG-UHFFFAOYSA-N
MW378.41 g/mol
LogP2.80
Rot. Bonds5

About 1,1-dimethyl-3-[2-[(2-methyl-5-nitrophenyl)sulfonylamino]phenyl]urea

1,1-dimethyl-3-[2-[(2-methyl-5-nitrophenyl)sulfonylamino]phenyl]urea (PubChem CID 55811259) has the molecular formula C16H18N4O5S and a molecular weight of 378.41 g/mol. Its IUPAC name is 1,1-dimethyl-3-[2-[(2-methyl-5-nitrophenyl)sulfonylamino]phenyl]urea.

Molecular Properties

Compound Name1,1-dimethyl-3-[2-[(2-methyl-5-nitrophenyl)sulfonylamino]phenyl]urea
PubChem CID55811259
Molecular FormulaC16H18N4O5S
Molecular Weight378.41 g/mol
Exact Mass378.10
IUPAC Name1,1-dimethyl-3-[2-[(2-methyl-5-nitrophenyl)sulfonylamino]phenyl]urea
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1NC(=O)N(C)C
InChIInChI=1S/C16H18N4O5S/c1-11-8-9-12(20(22)23)10-15(11)26(24,25)18-14-7-5-4-6-13(14)17-16(21)19(2)3/h4-10,18H,1-3H3,(H,17,21)
InChIKeyTYJVGOCQUIJKIG-UHFFFAOYSA-N
XLogP2.80
TPSA121.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-(2-aminophenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 43605579
N-(2-fluorophenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 7107842
N-(2-iodophenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 2944627
2-methyl-5-nitro-N-(2-phenylphenyl)benzenesulfonamide
CID 2961153
2-[(2-methyl-5-nitrophenyl)sulfonylamino]-N-propylbenzamide
CID 40690037
N-(2,5-dimethylphenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 7573611
N-[4-fluoro-3-[(2-methyl-5-nitrophenyl)sulfonylamino]phenyl]acetamide
CID 55560089
phenacyl 2-[(2-methyl-5-nitrophenyl)sulfonylamino]benzoate
CID 3311794
N-(4-chloro-2-methylphenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 21368314
2-methyl-5-nitro-N-[4-(phenylsulfamoyl)phenyl]benzenesulfonamide
CID 21173747
2-methyl-N-(2-methylquinolin-8-yl)-5-nitrobenzenesulfonamide
CID 16759952
N-(4-iodophenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 2920673

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[2-[(2-methyl-5-nitrophenyl)sulfonylamino]phenyl]urea?
The IUPAC name of 1,1-dimethyl-3-[2-[(2-methyl-5-nitrophenyl)sulfonylamino]phenyl]urea (CID 55811259) is 1,1-dimethyl-3-[2-[(2-methyl-5-nitrophenyl)sulfonylamino]phenyl]urea.
What is the SMILES notation for 1,1-dimethyl-3-[2-[(2-methyl-5-nitrophenyl)sulfonylamino]phenyl]urea?
The canonical SMILES for 1,1-dimethyl-3-[2-[(2-methyl-5-nitrophenyl)sulfonylamino]phenyl]urea is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1NC(=O)N(C)C.
What is the InChIKey of 1,1-dimethyl-3-[2-[(2-methyl-5-nitrophenyl)sulfonylamino]phenyl]urea?
The InChIKey is TYJVGOCQUIJKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O5S/c1-11-8-9-12(20(22)23)10-15(11)26(24,25)18-14-7-5-4-6-13(14)17-16(21)19(2)3/h4-10,18H,1-3H3,(H,17,21).
What are the key properties of 1,1-dimethyl-3-[2-[(2-methyl-5-nitrophenyl)sulfonylamino]phenyl]urea?
1,1-dimethyl-3-[2-[(2-methyl-5-nitrophenyl)sulfonylamino]phenyl]urea has a molecular weight of 378.41 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[2-[(2-methyl-5-nitrophenyl)sulfonylamino]phenyl]urea is sourced from PubChem (CID 55811259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).