1-(2-chloro-4,5-difluorophenyl)-3-[4-(4-nitrophenyl)sulfonylphenyl]urea

C19H12ClF2N3O5S — CID 4591955

IUPAC1-(2-chloro-4,5-difluorophenyl)-3-[4-(4-nitrophenyl)sulfonylphenyl]urea
SMILESO=C(Nc1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1)Nc1cc(F)c(F)cc1Cl
InChIInChI=1S/C19H12ClF2N3O5S/c20-15-9-16(21)17(22)10-18(15)24-19(26)23-11-1-5-13(6-2-11)31(29,30)14-7-3-12(4-8-14)25(27)28/h1-10H,(H2,23,24,26)
InChIKeyFFHAQAILEFBOAA-UHFFFAOYSA-N
MW467.84 g/mol
LogP5.00
Rot. Bonds5

About 1-(2-chloro-4,5-difluorophenyl)-3-[4-(4-nitrophenyl)sulfonylphenyl]urea

1-(2-chloro-4,5-difluorophenyl)-3-[4-(4-nitrophenyl)sulfonylphenyl]urea (PubChem CID 4591955) has the molecular formula C19H12ClF2N3O5S and a molecular weight of 467.84 g/mol. Its IUPAC name is 1-(2-chloro-4,5-difluorophenyl)-3-[4-(4-nitrophenyl)sulfonylphenyl]urea.

Molecular Properties

Compound Name1-(2-chloro-4,5-difluorophenyl)-3-[4-(4-nitrophenyl)sulfonylphenyl]urea
PubChem CID4591955
Molecular FormulaC19H12ClF2N3O5S
Molecular Weight467.84 g/mol
Exact Mass467.02
IUPAC Name1-(2-chloro-4,5-difluorophenyl)-3-[4-(4-nitrophenyl)sulfonylphenyl]urea
SMILESO=C(Nc1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1)Nc1cc(F)c(F)cc1Cl
InChIInChI=1S/C19H12ClF2N3O5S/c20-15-9-16(21)17(22)10-18(15)24-19(26)23-11-1-5-13(6-2-11)31(29,30)14-7-3-12(4-8-14)25(27)28/h1-10H,(H2,23,24,26)
InChIKeyFFHAQAILEFBOAA-UHFFFAOYSA-N
XLogP5.00
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.84
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-fluoro-4-nitrophenyl)-3-(4-sulfamoylphenyl)urea
CID 141330135
1-(4-chlorophenyl)-3-[2-[(4-nitrophenyl)sulfonylamino]phenyl]urea
CID 171352632
[4-(4-nitrophenyl)sulfonylphenyl]urea
CID 134093092
1-(4-chlorophenyl)sulfonyl-3-(4-nitrophenyl)urea
CID 134114974
1-(3,4-difluorophenyl)-3-(2-hydroxy-4-nitrophenyl)urea
CID 46226805
1-[4-[4-(benzenesulfonamido)phenyl]sulfonylphenyl]-3-(4-nitrophenyl)urea
CID 156902705
1-(3-cyanophenyl)-3-[4-(4-nitrophenyl)sulfonylphenyl]urea
CID 22318883
1-(3,4-dichlorophenyl)-3-[2-[(4-nitrophenyl)sulfonylamino]phenyl]urea
CID 171352609
4-fluoro-N-[4-(4-nitrophenyl)sulfonylphenyl]benzamide
CID 8922506
3-(2-chlorophenyl)-N-[4-(4-nitrophenyl)sulfonylphenyl]propanamide
CID 29252079
1-(5-chloro-2-methoxyphenyl)-3-(4-nitrophenyl)urea
CID 108875489
N'-(2,4-dichlorophenyl)-N-(4-nitrophenyl)oxamide
CID 108502754

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4,5-difluorophenyl)-3-[4-(4-nitrophenyl)sulfonylphenyl]urea?
The IUPAC name of 1-(2-chloro-4,5-difluorophenyl)-3-[4-(4-nitrophenyl)sulfonylphenyl]urea (CID 4591955) is 1-(2-chloro-4,5-difluorophenyl)-3-[4-(4-nitrophenyl)sulfonylphenyl]urea.
What is the SMILES notation for 1-(2-chloro-4,5-difluorophenyl)-3-[4-(4-nitrophenyl)sulfonylphenyl]urea?
The canonical SMILES for 1-(2-chloro-4,5-difluorophenyl)-3-[4-(4-nitrophenyl)sulfonylphenyl]urea is O=C(Nc1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1)Nc1cc(F)c(F)cc1Cl.
What is the InChIKey of 1-(2-chloro-4,5-difluorophenyl)-3-[4-(4-nitrophenyl)sulfonylphenyl]urea?
The InChIKey is FFHAQAILEFBOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF2N3O5S/c20-15-9-16(21)17(22)10-18(15)24-19(26)23-11-1-5-13(6-2-11)31(29,30)14-7-3-12(4-8-14)25(27)28/h1-10H,(H2,23,24,26).
What are the key properties of 1-(2-chloro-4,5-difluorophenyl)-3-[4-(4-nitrophenyl)sulfonylphenyl]urea?
1-(2-chloro-4,5-difluorophenyl)-3-[4-(4-nitrophenyl)sulfonylphenyl]urea has a molecular weight of 467.84 g/mol, XLogP of 5.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4,5-difluorophenyl)-3-[4-(4-nitrophenyl)sulfonylphenyl]urea is sourced from PubChem (CID 4591955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).