1-[3-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]-4-methylphenyl]-3-(4-nitrophenyl)urea

C21H18F2N4O5S2 — CID 4102923

IUPAC1-[3-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]-4-methylphenyl]-3-(4-nitrophenyl)urea
SMILESCc1ccc(NC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1S(=O)(=O)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C21H18F2N4O5S2/c1-13-2-3-16(25-21(28)24-14-4-8-17(9-5-14)27(29)30)12-19(13)34(31,32)26-15-6-10-18(11-7-15)33-20(22)23/h2-12,20,26H,1H3,(H2,24,25,28)
InChIKeyUSMXNXYURKGOAF-UHFFFAOYSA-N
MW508.53 g/mol
LogP5.66
Rot. Bonds8

About 1-[3-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]-4-methylphenyl]-3-(4-nitrophenyl)urea

1-[3-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]-4-methylphenyl]-3-(4-nitrophenyl)urea (PubChem CID 4102923) has the molecular formula C21H18F2N4O5S2 and a molecular weight of 508.53 g/mol. Its IUPAC name is 1-[3-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]-4-methylphenyl]-3-(4-nitrophenyl)urea.

Molecular Properties

Compound Name1-[3-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]-4-methylphenyl]-3-(4-nitrophenyl)urea
PubChem CID4102923
Molecular FormulaC21H18F2N4O5S2
Molecular Weight508.53 g/mol
Exact Mass508.07
IUPAC Name1-[3-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]-4-methylphenyl]-3-(4-nitrophenyl)urea
SMILESCc1ccc(NC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1S(=O)(=O)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C21H18F2N4O5S2/c1-13-2-3-16(25-21(28)24-14-4-8-17(9-5-14)27(29)30)12-19(13)34(31,32)26-15-6-10-18(11-7-15)33-20(22)23/h2-12,20,26H,1H3,(H2,24,25,28)
InChIKeyUSMXNXYURKGOAF-UHFFFAOYSA-N
XLogP5.66
TPSA130.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.53
LogP ≤ 55.66
H-Bond Donors ≤ 53
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

N-[3-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]-4-methylphenyl]-3-methylbut-2-enamide
CID 30735593
trans-(1R,2R)-N-[3-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]-4-methylphenyl]-2-methylcyclopropane-1-carboxamide
CID 25342315
N-[4-(difluoromethylsulfanyl)phenyl]-2-(2-methyl-5-nitroanilino)acetamide
CID 9081598
N-[3-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]-4-methylphenyl]pyridine-3-carboxamide
CID 42992554
N-[4-methyl-3-(methylsulfamoyl)phenyl]-2-(4-nitrophenyl)sulfanylacetamide
CID 9107095
N-(4-fluorophenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 2796540
1,3-bis[3-[(4-chlorophenyl)sulfamoyl]-4-methylphenyl]urea
CID 90145577
N-(4-iodophenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 2920673
1,3-bis[4-[(2,5-dimethylphenyl)sulfonylamino]phenyl]urea
CID 170548873
N-[4-[[2-methyl-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylamino]phenyl]acetamide
CID 137483088
1-(4-nitrophenyl)-3-[4-[(4-propan-2-ylphenyl)sulfamoyl]phenyl]urea
CID 166423466
N-[4-fluoro-3-[(2-methyl-5-nitrophenyl)sulfonylamino]phenyl]acetamide
CID 55560089

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]-4-methylphenyl]-3-(4-nitrophenyl)urea?
The IUPAC name of 1-[3-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]-4-methylphenyl]-3-(4-nitrophenyl)urea (CID 4102923) is 1-[3-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]-4-methylphenyl]-3-(4-nitrophenyl)urea.
What is the SMILES notation for 1-[3-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]-4-methylphenyl]-3-(4-nitrophenyl)urea?
The canonical SMILES for 1-[3-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]-4-methylphenyl]-3-(4-nitrophenyl)urea is Cc1ccc(NC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1S(=O)(=O)Nc1ccc(SC(F)F)cc1.
What is the InChIKey of 1-[3-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]-4-methylphenyl]-3-(4-nitrophenyl)urea?
The InChIKey is USMXNXYURKGOAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N4O5S2/c1-13-2-3-16(25-21(28)24-14-4-8-17(9-5-14)27(29)30)12-19(13)34(31,32)26-15-6-10-18(11-7-15)33-20(22)23/h2-12,20,26H,1H3,(H2,24,25,28).
What are the key properties of 1-[3-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]-4-methylphenyl]-3-(4-nitrophenyl)urea?
1-[3-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]-4-methylphenyl]-3-(4-nitrophenyl)urea has a molecular weight of 508.53 g/mol, XLogP of 5.66, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]-4-methylphenyl]-3-(4-nitrophenyl)urea is sourced from PubChem (CID 4102923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).