1-(4-methylphenyl)sulfonyl-3-(3-nitrophenyl)urea

C14H13N3O5S — CID 821120

IUPAC1-(4-methylphenyl)sulfonyl-3-(3-nitrophenyl)urea
SMILESCc1ccc(S(=O)(=O)NC(=O)Nc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C14H13N3O5S/c1-10-5-7-13(8-6-10)23(21,22)16-14(18)15-11-3-2-4-12(9-11)17(19)20/h2-9H,1H3,(H2,15,16,18)
InChIKeyUXEKFASJJKJHMD-UHFFFAOYSA-N
MW335.34 g/mol
LogP2.41
Rot. Bonds4

About 1-(4-methylphenyl)sulfonyl-3-(3-nitrophenyl)urea

1-(4-methylphenyl)sulfonyl-3-(3-nitrophenyl)urea (PubChem CID 821120) has the molecular formula C14H13N3O5S and a molecular weight of 335.34 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-3-(3-nitrophenyl)urea.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-3-(3-nitrophenyl)urea
PubChem CID821120
Molecular FormulaC14H13N3O5S
Molecular Weight335.34 g/mol
Exact Mass335.06
IUPAC Name1-(4-methylphenyl)sulfonyl-3-(3-nitrophenyl)urea
SMILESCc1ccc(S(=O)(=O)NC(=O)Nc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C14H13N3O5S/c1-10-5-7-13(8-6-10)23(21,22)16-14(18)15-11-3-2-4-12(9-11)17(19)20/h2-9H,1H3,(H2,15,16,18)
InChIKeyUXEKFASJJKJHMD-UHFFFAOYSA-N
XLogP2.41
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.34
LogP ≤ 52.41
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-Phenyl-3-(p-toluenesulfonyl)urea
CID 847415
4-{[(3-Nitrophenyl)carbamoyl]amino}benzenesulfonamide
CID 50909907
N-({[4-(Aminosulfonyl)phenyl]amino}carbonyl)-4-methylbenzenesulfonamide
CID 6852128
N-(4-(((4-Methylphenyl)sulfonyl)amino)-3-nitrophenyl)acetamide
CID 3091011
4-Methyl-N-(3-nitrophenyl)benzenesulfonamide
CID 257970
1-(2-Methyl-5-nitrophenyl)-3-(4-sulfamoylphenyl)urea
CID 287142
4-{[(2-Fluoro-5-nitroanilino)carbonyl]amino}benzenesulfonamide
CID 311156
1-(3-Nitrophenyl)-3-o-tolylurea
CID 19165610
1-(3-Nitrophenyl)-3-(3-sulfamoylphenyl)urea
CID 56836443
N~2~-[(4-methylphenyl)sulfonyl]-N~1~-(3-nitrophenyl)glycinamide
CID 893116
[(3,4-difluorophenyl)amino]-N-[(4-methylphenyl)sulfonyl]carboxamide
CID 3140522
N-{[(2-fluoro-5-methylphenyl)amino]carbonyl}-4-methylbenzenesulfonamide
CID 753426

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-3-(3-nitrophenyl)urea?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-3-(3-nitrophenyl)urea (CID 821120) is 1-(4-methylphenyl)sulfonyl-3-(3-nitrophenyl)urea.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-3-(3-nitrophenyl)urea?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-3-(3-nitrophenyl)urea is Cc1ccc(S(=O)(=O)NC(=O)Nc2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-3-(3-nitrophenyl)urea?
The InChIKey is UXEKFASJJKJHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O5S/c1-10-5-7-13(8-6-10)23(21,22)16-14(18)15-11-3-2-4-12(9-11)17(19)20/h2-9H,1H3,(H2,15,16,18).
What are the key properties of 1-(4-methylphenyl)sulfonyl-3-(3-nitrophenyl)urea?
1-(4-methylphenyl)sulfonyl-3-(3-nitrophenyl)urea has a molecular weight of 335.34 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-3-(3-nitrophenyl)urea is sourced from PubChem (CID 821120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).