1-(4-methoxy-2-nitrophenyl)-3-[1-(4-methylsulfonylphenyl)ethyl]urea

C17H19N3O6S — CID 42936439

IUPAC1-(4-methoxy-2-nitrophenyl)-3-[1-(4-methylsulfonylphenyl)ethyl]urea
SMILESCOc1ccc(NC(=O)NC(C)c2ccc(S(C)(=O)=O)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H19N3O6S/c1-11(12-4-7-14(8-5-12)27(3,24)25)18-17(21)19-15-9-6-13(26-2)10-16(15)20(22)23/h4-11H,1-3H3,(H2,18,19,21)
InChIKeyYZZYAKOBUWHKIC-UHFFFAOYSA-N
MW393.42 g/mol
LogP2.89
Rot. Bonds6

About 1-(4-methoxy-2-nitrophenyl)-3-[1-(4-methylsulfonylphenyl)ethyl]urea

1-(4-methoxy-2-nitrophenyl)-3-[1-(4-methylsulfonylphenyl)ethyl]urea (PubChem CID 42936439) has the molecular formula C17H19N3O6S and a molecular weight of 393.42 g/mol. Its IUPAC name is 1-(4-methoxy-2-nitrophenyl)-3-[1-(4-methylsulfonylphenyl)ethyl]urea.

Molecular Properties

Compound Name1-(4-methoxy-2-nitrophenyl)-3-[1-(4-methylsulfonylphenyl)ethyl]urea
PubChem CID42936439
Molecular FormulaC17H19N3O6S
Molecular Weight393.42 g/mol
Exact Mass393.10
IUPAC Name1-(4-methoxy-2-nitrophenyl)-3-[1-(4-methylsulfonylphenyl)ethyl]urea
SMILESCOc1ccc(NC(=O)NC(C)c2ccc(S(C)(=O)=O)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H19N3O6S/c1-11(12-4-7-14(8-5-12)27(3,24)25)18-17(21)19-15-9-6-13(26-2)10-16(15)20(22)23/h4-11H,1-3H3,(H2,18,19,21)
InChIKeyYZZYAKOBUWHKIC-UHFFFAOYSA-N
XLogP2.89
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N-(4-methoxy-2-nitrophenyl)-2-(methylamino)propanamide
CID 60676291
4-(4-methoxy-2-nitroanilino)-2,3-dimethyl-4-oxobutanoic acid
CID 103496515
N,N'-bis(4-methoxy-2-nitrophenyl)-2-phenylpropanediamide
CID 3394012
N-(4-methoxy-2-nitrophenyl)-2-(4-propan-2-ylphenoxy)acetamide
CID 2915919
N-(4-methoxy-2-nitrophenyl)-2-methylsulfonylbenzamide
CID 7267049
2-amino-N-(4-methoxy-2-nitrophenyl)-4-methylpentanamide
CID 43708269
2-(2,4-dimethoxyphenyl)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]acetamide
CID 26958270
1-(3,5-difluoro-4-methoxyphenyl)-3-[1-(4-methylsulfonylphenyl)ethyl]urea
CID 87035526
(2R)-2-(benzhydrylamino)-N-(4-methoxy-2-nitrophenyl)propanamide
CID 9445757
1-(2-cyano-4-fluorophenyl)-3-[1-(4-methylsulfonylphenyl)ethyl]urea
CID 78839341
4-hydroxy-N-(4-methoxy-2-nitrophenyl)pentanamide
CID 79204847
(2R)-2-amino-N-(4-methoxy-2-nitrophenyl)-3,3-dimethylbutanamide
CID 103928804

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-2-nitrophenyl)-3-[1-(4-methylsulfonylphenyl)ethyl]urea?
The IUPAC name of 1-(4-methoxy-2-nitrophenyl)-3-[1-(4-methylsulfonylphenyl)ethyl]urea (CID 42936439) is 1-(4-methoxy-2-nitrophenyl)-3-[1-(4-methylsulfonylphenyl)ethyl]urea.
What is the SMILES notation for 1-(4-methoxy-2-nitrophenyl)-3-[1-(4-methylsulfonylphenyl)ethyl]urea?
The canonical SMILES for 1-(4-methoxy-2-nitrophenyl)-3-[1-(4-methylsulfonylphenyl)ethyl]urea is COc1ccc(NC(=O)NC(C)c2ccc(S(C)(=O)=O)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(4-methoxy-2-nitrophenyl)-3-[1-(4-methylsulfonylphenyl)ethyl]urea?
The InChIKey is YZZYAKOBUWHKIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O6S/c1-11(12-4-7-14(8-5-12)27(3,24)25)18-17(21)19-15-9-6-13(26-2)10-16(15)20(22)23/h4-11H,1-3H3,(H2,18,19,21).
What are the key properties of 1-(4-methoxy-2-nitrophenyl)-3-[1-(4-methylsulfonylphenyl)ethyl]urea?
1-(4-methoxy-2-nitrophenyl)-3-[1-(4-methylsulfonylphenyl)ethyl]urea has a molecular weight of 393.42 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-2-nitrophenyl)-3-[1-(4-methylsulfonylphenyl)ethyl]urea is sourced from PubChem (CID 42936439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).