[4-(4-nitrophenyl)sulfonylphenyl]urea

C13H11N3O5S — CID 134093092

IUPAC[4-(4-nitrophenyl)sulfonylphenyl]urea
SMILESNC(=O)Nc1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C13H11N3O5S/c14-13(17)15-9-1-5-11(6-2-9)22(20,21)12-7-3-10(4-8-12)16(18)19/h1-8H,(H3,14,15,17)
InChIKeyWHBNJLBXUVEYKE-UHFFFAOYSA-N
MW321.31 g/mol
LogP1.92
Rot. Bonds4

About [4-(4-nitrophenyl)sulfonylphenyl]urea

[4-(4-nitrophenyl)sulfonylphenyl]urea (PubChem CID 134093092) has the molecular formula C13H11N3O5S and a molecular weight of 321.31 g/mol. Its IUPAC name is [4-(4-nitrophenyl)sulfonylphenyl]urea.

Molecular Properties

Compound Name[4-(4-nitrophenyl)sulfonylphenyl]urea
PubChem CID134093092
Molecular FormulaC13H11N3O5S
Molecular Weight321.31 g/mol
Exact Mass321.04
IUPAC Name[4-(4-nitrophenyl)sulfonylphenyl]urea
SMILESNC(=O)Nc1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C13H11N3O5S/c14-13(17)15-9-1-5-11(6-2-9)22(20,21)12-7-3-10(4-8-12)16(18)19/h1-8H,(H3,14,15,17)
InChIKeyWHBNJLBXUVEYKE-UHFFFAOYSA-N
XLogP1.92
TPSA132.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.31
LogP ≤ 51.92
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

1-[4-[4-(benzenesulfonamido)phenyl]sulfonylphenyl]-3-(4-nitrophenyl)urea
CID 156902705
4-fluoro-N-[4-(4-nitrophenyl)sulfonylphenyl]benzamide
CID 8922506
N-[4-(4-nitrophenyl)sulfonylphenyl]furan-2-carboxamide
CID 26199992
N-[4-(4-nitrophenyl)sulfonylphenyl]heptanamide
CID 46707517
Sodium 4-sulfophenylurea
CID 87590877
1-(3-cyanophenyl)-3-[4-(4-nitrophenyl)sulfonylphenyl]urea
CID 22318883
[4-[2-(4-nitrophenoxy)acetyl]phenyl]urea
CID 32580686
N-[4-(diaminomethylideneamino)sulfonylphenyl]-4-nitrobenzamide
CID 2289055
N-[4-(carbamoylamino)phenyl]-2-(4-nitrophenyl)sulfanylpropanamide
CID 46518680
1-(4-chlorophenyl)sulfonyl-3-(4-nitrophenyl)urea
CID 134114974
1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)urea
CID 4604602
3-(2-chlorophenyl)-N-[4-(4-nitrophenyl)sulfonylphenyl]propanamide
CID 29252079

Frequently Asked Questions

What is the IUPAC name of [4-(4-nitrophenyl)sulfonylphenyl]urea?
The IUPAC name of [4-(4-nitrophenyl)sulfonylphenyl]urea (CID 134093092) is [4-(4-nitrophenyl)sulfonylphenyl]urea.
What is the SMILES notation for [4-(4-nitrophenyl)sulfonylphenyl]urea?
The canonical SMILES for [4-(4-nitrophenyl)sulfonylphenyl]urea is NC(=O)Nc1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of [4-(4-nitrophenyl)sulfonylphenyl]urea?
The InChIKey is WHBNJLBXUVEYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O5S/c14-13(17)15-9-1-5-11(6-2-9)22(20,21)12-7-3-10(4-8-12)16(18)19/h1-8H,(H3,14,15,17).
What are the key properties of [4-(4-nitrophenyl)sulfonylphenyl]urea?
[4-(4-nitrophenyl)sulfonylphenyl]urea has a molecular weight of 321.31 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-nitrophenyl)sulfonylphenyl]urea is sourced from PubChem (CID 134093092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).