3-[[2-hydroxy-2-(4-nitrophenyl)ethyl]carbamoyl]-1-methylsulfonyl-1-pentylurea

C16H24N4O7S — CID 3676058

IUPAC3-[[2-hydroxy-2-(4-nitrophenyl)ethyl]carbamoyl]-1-methylsulfonyl-1-pentylurea
SMILESCCCCCN(C(=O)NC(=O)NCC(O)c1ccc([N+](=O)[O-])cc1)S(C)(=O)=O
InChIInChI=1S/C16H24N4O7S/c1-3-4-5-10-19(28(2,26)27)16(23)18-15(22)17-11-14(21)12-6-8-13(9-7-12)20(24)25/h6-9,14,21H,3-5,10-11H2,1-2H3,(H2,17,18,22,23)
InChIKeyFIYZNBKUNRWBHO-UHFFFAOYSA-N
MW416.46 g/mol
LogP1.50
Rot. Bonds9

About 3-[[2-hydroxy-2-(4-nitrophenyl)ethyl]carbamoyl]-1-methylsulfonyl-1-pentylurea

3-[[2-hydroxy-2-(4-nitrophenyl)ethyl]carbamoyl]-1-methylsulfonyl-1-pentylurea (PubChem CID 3676058) has the molecular formula C16H24N4O7S and a molecular weight of 416.46 g/mol. Its IUPAC name is 3-[[2-hydroxy-2-(4-nitrophenyl)ethyl]carbamoyl]-1-methylsulfonyl-1-pentylurea.

Molecular Properties

Compound Name3-[[2-hydroxy-2-(4-nitrophenyl)ethyl]carbamoyl]-1-methylsulfonyl-1-pentylurea
PubChem CID3676058
Molecular FormulaC16H24N4O7S
Molecular Weight416.46 g/mol
Exact Mass416.14
IUPAC Name3-[[2-hydroxy-2-(4-nitrophenyl)ethyl]carbamoyl]-1-methylsulfonyl-1-pentylurea
SMILESCCCCCN(C(=O)NC(=O)NCC(O)c1ccc([N+](=O)[O-])cc1)S(C)(=O)=O
InChIInChI=1S/C16H24N4O7S/c1-3-4-5-10-19(28(2,26)27)16(23)18-15(22)17-11-14(21)12-6-8-13(9-7-12)20(24)25/h6-9,14,21H,3-5,10-11H2,1-2H3,(H2,17,18,22,23)
InChIKeyFIYZNBKUNRWBHO-UHFFFAOYSA-N
XLogP1.50
TPSA158.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-ethylsulfonyl-1-(4-nitrophenyl)ethanol
CID 102548736
3-(2-methoxyethylcarbamoyl)-1-methylsulfonyl-1-pentylurea
CID 2333370
1-butyl-3-[(butylcarbamoylamino)-(4-nitrophenyl)methyl]urea
CID 20768387
3-[[2-hydroxy-2-(4-nitrophenyl)ethyl]-methylamino]propanoic acid
CID 82215952
4-(dimethylamino)-N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]benzamide
CID 40952744
N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]cyclopropanecarboxamide
CID 94052165
2-[2-(dimethylamino)ethylamino]-1-(4-nitrophenyl)ethanol
CID 78914202
N-[2-hydroxy-2-(4-nitrophenyl)ethyl]acetamide;N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-N-methylacetamide;N-(2-hydroxy-2-phenylethyl)acetamide;N-(2-hydroxy-2-phenylethyl)-N-methylacetamide;propane;tungsten
CID 160805290
2-(4-nitrophenyl)heptanoic acid
CID 18177956
1-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-2-methylpentan-2-ol
CID 106292535
N-[2-hydroxy-2-(4-nitrophenyl)ethyl]pyridine-4-carboxamide
CID 43004373
1-(4-nitrophenyl)dodecylcarbamic acid
CID 170428309

Frequently Asked Questions

What is the IUPAC name of 3-[[2-hydroxy-2-(4-nitrophenyl)ethyl]carbamoyl]-1-methylsulfonyl-1-pentylurea?
The IUPAC name of 3-[[2-hydroxy-2-(4-nitrophenyl)ethyl]carbamoyl]-1-methylsulfonyl-1-pentylurea (CID 3676058) is 3-[[2-hydroxy-2-(4-nitrophenyl)ethyl]carbamoyl]-1-methylsulfonyl-1-pentylurea.
What is the SMILES notation for 3-[[2-hydroxy-2-(4-nitrophenyl)ethyl]carbamoyl]-1-methylsulfonyl-1-pentylurea?
The canonical SMILES for 3-[[2-hydroxy-2-(4-nitrophenyl)ethyl]carbamoyl]-1-methylsulfonyl-1-pentylurea is CCCCCN(C(=O)NC(=O)NCC(O)c1ccc([N+](=O)[O-])cc1)S(C)(=O)=O.
What is the InChIKey of 3-[[2-hydroxy-2-(4-nitrophenyl)ethyl]carbamoyl]-1-methylsulfonyl-1-pentylurea?
The InChIKey is FIYZNBKUNRWBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O7S/c1-3-4-5-10-19(28(2,26)27)16(23)18-15(22)17-11-14(21)12-6-8-13(9-7-12)20(24)25/h6-9,14,21H,3-5,10-11H2,1-2H3,(H2,17,18,22,23).
What are the key properties of 3-[[2-hydroxy-2-(4-nitrophenyl)ethyl]carbamoyl]-1-methylsulfonyl-1-pentylurea?
3-[[2-hydroxy-2-(4-nitrophenyl)ethyl]carbamoyl]-1-methylsulfonyl-1-pentylurea has a molecular weight of 416.46 g/mol, XLogP of 1.50, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-hydroxy-2-(4-nitrophenyl)ethyl]carbamoyl]-1-methylsulfonyl-1-pentylurea is sourced from PubChem (CID 3676058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).