1-(2-methyl-5-morpholin-4-ylsulfonylphenyl)-3-(4-nitrophenyl)urea

C18H20N4O6S — CID 5140030

IUPAC1-(2-methyl-5-morpholin-4-ylsulfonylphenyl)-3-(4-nitrophenyl)urea
SMILESCc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H20N4O6S/c1-13-2-7-16(29(26,27)21-8-10-28-11-9-21)12-17(13)20-18(23)19-14-3-5-15(6-4-14)22(24)25/h2-7,12H,8-11H2,1H3,(H2,19,20,23)
InChIKeySMHYQHVBKBAWOO-UHFFFAOYSA-N
MW420.45 g/mol
LogP2.57
Rot. Bonds5

About 1-(2-methyl-5-morpholin-4-ylsulfonylphenyl)-3-(4-nitrophenyl)urea

1-(2-methyl-5-morpholin-4-ylsulfonylphenyl)-3-(4-nitrophenyl)urea (PubChem CID 5140030) has the molecular formula C18H20N4O6S and a molecular weight of 420.45 g/mol. Its IUPAC name is 1-(2-methyl-5-morpholin-4-ylsulfonylphenyl)-3-(4-nitrophenyl)urea.

Molecular Properties

Compound Name1-(2-methyl-5-morpholin-4-ylsulfonylphenyl)-3-(4-nitrophenyl)urea
PubChem CID5140030
Molecular FormulaC18H20N4O6S
Molecular Weight420.45 g/mol
Exact Mass420.11
IUPAC Name1-(2-methyl-5-morpholin-4-ylsulfonylphenyl)-3-(4-nitrophenyl)urea
SMILESCc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H20N4O6S/c1-13-2-7-16(29(26,27)21-8-10-28-11-9-21)12-17(13)20-18(23)19-14-3-5-15(6-4-14)22(24)25/h2-7,12H,8-11H2,1H3,(H2,19,20,23)
InChIKeySMHYQHVBKBAWOO-UHFFFAOYSA-N
XLogP2.57
TPSA130.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 52.57
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-methyl-5-morpholin-4-ylsulfonylphenyl)-3-(4-nitrophenyl)urea?
The IUPAC name of 1-(2-methyl-5-morpholin-4-ylsulfonylphenyl)-3-(4-nitrophenyl)urea (CID 5140030) is 1-(2-methyl-5-morpholin-4-ylsulfonylphenyl)-3-(4-nitrophenyl)urea.
What is the SMILES notation for 1-(2-methyl-5-morpholin-4-ylsulfonylphenyl)-3-(4-nitrophenyl)urea?
The canonical SMILES for 1-(2-methyl-5-morpholin-4-ylsulfonylphenyl)-3-(4-nitrophenyl)urea is Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(2-methyl-5-morpholin-4-ylsulfonylphenyl)-3-(4-nitrophenyl)urea?
The InChIKey is SMHYQHVBKBAWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O6S/c1-13-2-7-16(29(26,27)21-8-10-28-11-9-21)12-17(13)20-18(23)19-14-3-5-15(6-4-14)22(24)25/h2-7,12H,8-11H2,1H3,(H2,19,20,23).
What are the key properties of 1-(2-methyl-5-morpholin-4-ylsulfonylphenyl)-3-(4-nitrophenyl)urea?
1-(2-methyl-5-morpholin-4-ylsulfonylphenyl)-3-(4-nitrophenyl)urea has a molecular weight of 420.45 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-5-morpholin-4-ylsulfonylphenyl)-3-(4-nitrophenyl)urea is sourced from PubChem (CID 5140030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).