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

C14H13N3O5S — CID 4604602

IUPAC1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)urea
SMILESCc1ccc(S(=O)(=O)NC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C14H13N3O5S/c1-10-2-8-13(9-3-10)23(21,22)16-14(18)15-11-4-6-12(7-5-11)17(19)20/h2-9H,1H3,(H2,15,16,18)
InChIKeyOYXKERRSGYRTKU-UHFFFAOYSA-N
MW335.34 g/mol
LogP2.41
Rot. Bonds4

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

1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)urea (PubChem CID 4604602) has the molecular formula C14H13N3O5S and a molecular weight of 335.34 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)urea.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)urea
PubChem CID4604602
Molecular FormulaC14H13N3O5S
Molecular Weight335.34 g/mol
Exact Mass335.06
IUPAC Name1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)urea
SMILESCc1ccc(S(=O)(=O)NC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C14H13N3O5S/c1-10-2-8-13(9-3-10)23(21,22)16-14(18)15-11-4-6-12(7-5-11)17(19)20/h2-9H,1H3,(H2,15,16,18)
InChIKeyOYXKERRSGYRTKU-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-(4-chlorophenyl)sulfonyl-3-(4-nitrophenyl)urea
CID 134114974
1-(4-methylphenyl)sulfonyl-3-[4-[4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]sulfonylphenyl]urea
CID 19387730
1-(4-hydroxyphenyl)-3-(4-methylphenyl)sulfonylurea
CID 5268819
1-(2-methyl-4-nitrophenyl)-3-(4-methylphenyl)sulfonylurea
CID 4630166
1-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyl(11C)urea
CID 53343755
3-[(4-methylphenyl)sulfonylamino]-N-(4-nitrophenyl)propanamide
CID 4181109
1-[2-[2-[(4-methylphenyl)sulfonylamino]ethyl-[2-[(4-nitrophenyl)carbamoylamino]ethyl]amino]ethyl]-3-(4-nitrophenyl)urea
CID 136777572
[4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl] acetate
CID 69350721
1-(4-methylphenyl)sulfonyl-3-[4-[3-[4-[(4-methylphenyl)sulfonylcarbamoylamino]phenoxy]propoxy]phenyl]urea
CID 139757137
1-(4-butylphenyl)-3-(4-methylphenyl)sulfonylurea
CID 3515825
methyl N-[(4-nitrophenyl)sulfonylcarbamoyl]carbamate
CID 23049624
N'-(4-methylphenyl)sulfonyl-N-(4-nitrophenyl)ethanimidamide
CID 154719424

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)urea?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)urea (CID 4604602) is 1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)urea.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)urea?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)urea is Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)urea?
The InChIKey is OYXKERRSGYRTKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O5S/c1-10-2-8-13(9-3-10)23(21,22)16-14(18)15-11-4-6-12(7-5-11)17(19)20/h2-9H,1H3,(H2,15,16,18).
What are the key properties of 1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)urea?
1-(4-methylphenyl)sulfonyl-3-(4-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-(4-nitrophenyl)urea is sourced from PubChem (CID 4604602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).