1-[2-(4-methylphenoxy)-5-nitrophenyl]sulfonyl-3-propan-2-ylurea

C17H19N3O6S — CID 16756979

IUPAC1-[2-(4-methylphenoxy)-5-nitrophenyl]sulfonyl-3-propan-2-ylurea
SMILESCc1ccc(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)NC(=O)NC(C)C)cc1
InChIInChI=1S/C17H19N3O6S/c1-11(2)18-17(21)19-27(24,25)16-10-13(20(22)23)6-9-15(16)26-14-7-4-12(3)5-8-14/h4-11H,1-3H3,(H2,18,19,21)
InChIKeyKECGMRJJNYCKKG-UHFFFAOYSA-N
MW393.42 g/mol
LogP3.09
Rot. Bonds6

About 1-[2-(4-methylphenoxy)-5-nitrophenyl]sulfonyl-3-propan-2-ylurea

1-[2-(4-methylphenoxy)-5-nitrophenyl]sulfonyl-3-propan-2-ylurea (PubChem CID 16756979) has the molecular formula C17H19N3O6S and a molecular weight of 393.42 g/mol. Its IUPAC name is 1-[2-(4-methylphenoxy)-5-nitrophenyl]sulfonyl-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[2-(4-methylphenoxy)-5-nitrophenyl]sulfonyl-3-propan-2-ylurea
PubChem CID16756979
Molecular FormulaC17H19N3O6S
Molecular Weight393.42 g/mol
Exact Mass393.10
IUPAC Name1-[2-(4-methylphenoxy)-5-nitrophenyl]sulfonyl-3-propan-2-ylurea
SMILESCc1ccc(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)NC(=O)NC(C)C)cc1
InChIInChI=1S/C17H19N3O6S/c1-11(2)18-17(21)19-27(24,25)16-10-13(20(22)23)6-9-15(16)26-14-7-4-12(3)5-8-14/h4-11H,1-3H3,(H2,18,19,21)
InChIKeyKECGMRJJNYCKKG-UHFFFAOYSA-N
XLogP3.09
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 ≤ 53.09
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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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methylphenoxy)-5-nitrophenyl]sulfonyl-3-propan-2-ylurea?
The IUPAC name of 1-[2-(4-methylphenoxy)-5-nitrophenyl]sulfonyl-3-propan-2-ylurea (CID 16756979) is 1-[2-(4-methylphenoxy)-5-nitrophenyl]sulfonyl-3-propan-2-ylurea.
What is the SMILES notation for 1-[2-(4-methylphenoxy)-5-nitrophenyl]sulfonyl-3-propan-2-ylurea?
The canonical SMILES for 1-[2-(4-methylphenoxy)-5-nitrophenyl]sulfonyl-3-propan-2-ylurea is Cc1ccc(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)NC(=O)NC(C)C)cc1.
What is the InChIKey of 1-[2-(4-methylphenoxy)-5-nitrophenyl]sulfonyl-3-propan-2-ylurea?
The InChIKey is KECGMRJJNYCKKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O6S/c1-11(2)18-17(21)19-27(24,25)16-10-13(20(22)23)6-9-15(16)26-14-7-4-12(3)5-8-14/h4-11H,1-3H3,(H2,18,19,21).
What are the key properties of 1-[2-(4-methylphenoxy)-5-nitrophenyl]sulfonyl-3-propan-2-ylurea?
1-[2-(4-methylphenoxy)-5-nitrophenyl]sulfonyl-3-propan-2-ylurea has a molecular weight of 393.42 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylphenoxy)-5-nitrophenyl]sulfonyl-3-propan-2-ylurea is sourced from PubChem (CID 16756979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).