1-(2-methyl-4-nitrophenyl)-3-(4-methylphenyl)sulfonylurea

C15H15N3O5S — CID 4630166

IUPAC1-(2-methyl-4-nitrophenyl)-3-(4-methylphenyl)sulfonylurea
SMILESCc1ccc(S(=O)(=O)NC(=O)Nc2ccc([N+](=O)[O-])cc2C)cc1
InChIInChI=1S/C15H15N3O5S/c1-10-3-6-13(7-4-10)24(22,23)17-15(19)16-14-8-5-12(18(20)21)9-11(14)2/h3-9H,1-2H3,(H2,16,17,19)
InChIKeyVADJZMJHMWLPJR-UHFFFAOYSA-N
MW349.37 g/mol
LogP2.72
Rot. Bonds4

About 1-(2-methyl-4-nitrophenyl)-3-(4-methylphenyl)sulfonylurea

1-(2-methyl-4-nitrophenyl)-3-(4-methylphenyl)sulfonylurea (PubChem CID 4630166) has the molecular formula C15H15N3O5S and a molecular weight of 349.37 g/mol. Its IUPAC name is 1-(2-methyl-4-nitrophenyl)-3-(4-methylphenyl)sulfonylurea.

Molecular Properties

Compound Name1-(2-methyl-4-nitrophenyl)-3-(4-methylphenyl)sulfonylurea
PubChem CID4630166
Molecular FormulaC15H15N3O5S
Molecular Weight349.37 g/mol
Exact Mass349.07
IUPAC Name1-(2-methyl-4-nitrophenyl)-3-(4-methylphenyl)sulfonylurea
SMILESCc1ccc(S(=O)(=O)NC(=O)Nc2ccc([N+](=O)[O-])cc2C)cc1
InChIInChI=1S/C15H15N3O5S/c1-10-3-6-13(7-4-10)24(22,23)17-15(19)16-14-8-5-12(18(20)21)9-11(14)2/h3-9H,1-2H3,(H2,16,17,19)
InChIKeyVADJZMJHMWLPJR-UHFFFAOYSA-N
XLogP2.72
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 52.72
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-[2-methyl-4-[3-methyl-4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]phenyl]-3-(4-methylphenyl)sulfonylurea
CID 4151875
1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)urea
CID 4604602
1-(2-methyl-4-nitrophenyl)-3-propan-2-ylurea
CID 113222207
1-[2-methoxy-4-[3-methoxy-4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]phenyl]-3-(4-methylphenyl)sulfonylurea
CID 19966637
N-(2-chloro-5-nitrophenyl)-3-methyl-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 19062807
2-methyl-N-(2-methyl-4-nitrophenyl)prop-2-enamide
CID 45097641
N-(2-methyl-4-nitrophenyl)prop-2-enamide
CID 43699406
N-(2-methyl-4-nitrophenyl)cyclopropanecarboxamide
CID 2792229
methyl N-[(4-nitrophenyl)sulfonylcarbamoyl]carbamate
CID 23049624
(2R)-2-amino-3-methyl-N-(2-methyl-4-nitrophenyl)butanamide
CID 79011732
2-bromo-5-methyl-N-(2-methyl-4-nitrophenyl)benzamide
CID 81110110
(2-methyl-4-nitrophenyl)thiourea
CID 3723044

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-4-nitrophenyl)-3-(4-methylphenyl)sulfonylurea?
The IUPAC name of 1-(2-methyl-4-nitrophenyl)-3-(4-methylphenyl)sulfonylurea (CID 4630166) is 1-(2-methyl-4-nitrophenyl)-3-(4-methylphenyl)sulfonylurea.
What is the SMILES notation for 1-(2-methyl-4-nitrophenyl)-3-(4-methylphenyl)sulfonylurea?
The canonical SMILES for 1-(2-methyl-4-nitrophenyl)-3-(4-methylphenyl)sulfonylurea is Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc([N+](=O)[O-])cc2C)cc1.
What is the InChIKey of 1-(2-methyl-4-nitrophenyl)-3-(4-methylphenyl)sulfonylurea?
The InChIKey is VADJZMJHMWLPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O5S/c1-10-3-6-13(7-4-10)24(22,23)17-15(19)16-14-8-5-12(18(20)21)9-11(14)2/h3-9H,1-2H3,(H2,16,17,19).
What are the key properties of 1-(2-methyl-4-nitrophenyl)-3-(4-methylphenyl)sulfonylurea?
1-(2-methyl-4-nitrophenyl)-3-(4-methylphenyl)sulfonylurea has a molecular weight of 349.37 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-4-nitrophenyl)-3-(4-methylphenyl)sulfonylurea is sourced from PubChem (CID 4630166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).