1-[3-(4-hydroxypiperidine-1-carboximidoyl)phenyl]-3-[4-(4-nitrophenyl)sulfonylphenyl]urea

C25H25N5O6S — CID 46851822

IUPAC1-[3-(4-hydroxypiperidine-1-carboximidoyl)phenyl]-3-[4-(4-nitrophenyl)sulfonylphenyl]urea
SMILES[H]/N=C(/c1cccc(NC(=O)Nc2ccc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)c1)N1CCC(O)CC1
InChIInChI=1S/C25H25N5O6S/c26-24(29-14-12-21(31)13-15-29)17-2-1-3-19(16-17)28-25(32)27-18-4-8-22(9-5-18)37(35,36)23-10-6-20(7-11-23)30(33)34/h1-11,16,21,26,31H,12-15H2,(H2,27,28,32)/b26-24-
InChIKeyPEELULYAXYPFTB-LCUIJRPUSA-N
MW523.57 g/mol
LogP3.85
Rot. Bonds6

About 1-[3-(4-hydroxypiperidine-1-carboximidoyl)phenyl]-3-[4-(4-nitrophenyl)sulfonylphenyl]urea

1-[3-(4-hydroxypiperidine-1-carboximidoyl)phenyl]-3-[4-(4-nitrophenyl)sulfonylphenyl]urea (PubChem CID 46851822) has the molecular formula C25H25N5O6S and a molecular weight of 523.57 g/mol. Its IUPAC name is 1-[3-(4-hydroxypiperidine-1-carboximidoyl)phenyl]-3-[4-(4-nitrophenyl)sulfonylphenyl]urea.

Molecular Properties

Compound Name1-[3-(4-hydroxypiperidine-1-carboximidoyl)phenyl]-3-[4-(4-nitrophenyl)sulfonylphenyl]urea
PubChem CID46851822
Molecular FormulaC25H25N5O6S
Molecular Weight523.57 g/mol
Exact Mass523.15
IUPAC Name1-[3-(4-hydroxypiperidine-1-carboximidoyl)phenyl]-3-[4-(4-nitrophenyl)sulfonylphenyl]urea
SMILES[H]/N=C(/c1cccc(NC(=O)Nc2ccc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)c1)N1CCC(O)CC1
InChIInChI=1S/C25H25N5O6S/c26-24(29-14-12-21(31)13-15-29)17-2-1-3-19(16-17)28-25(32)27-18-4-8-22(9-5-18)37(35,36)23-10-6-20(7-11-23)30(33)34/h1-11,16,21,26,31H,12-15H2,(H2,27,28,32)/b26-24-
InChIKeyPEELULYAXYPFTB-LCUIJRPUSA-N
XLogP3.85
TPSA165.73 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.57
LogP ≤ 53.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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

1-[3-(4-methylpiperidine-1-carbonyl)phenyl]-3-(4-nitrophenyl)urea
CID 171509892
1-(4-nitrophenyl)-3-(3-pyrrolidin-1-ylsulfonylphenyl)urea
CID 8002734
2-(4-hydroxypiperidin-1-yl)-N-(4-nitrophenyl)-2-oxoacetamide
CID 18588520
1-(3-cyanophenyl)-3-[4-(4-nitrophenyl)sulfonylphenyl]urea
CID 22318883
3-[3-[(4-nitrophenyl)carbamoyl]phenyl]sulfonylbenzoic acid
CID 23904598
1-[4-[4-(benzenesulfonamido)phenyl]sulfonylphenyl]-3-(4-nitrophenyl)urea
CID 156902705
4-benzoyl-N-(4-nitrophenyl)piperidine-1-carboxamide
CID 134049478
1-[4-(azepane-1-carbonyl)phenyl]-3-(4-nitrophenyl)urea
CID 166354714
N-[3-(azepane-1-carbonyl)phenyl]-4-nitrobenzamide
CID 26159233
1-[3-(cyclopropanecarbonylamino)benzoyl]-N-(4-sulfamoylphenyl)piperidine-4-carboxamide
CID 31589377
N-[3-[(4-nitrophenyl)sulfonylamino]phenyl]cyclopropanecarboxamide
CID 35540750
1-(4-nitrophenyl)-3-[4-(2-oxo-2-phenylacetyl)phenyl]urea
CID 3126804

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-hydroxypiperidine-1-carboximidoyl)phenyl]-3-[4-(4-nitrophenyl)sulfonylphenyl]urea?
The IUPAC name of 1-[3-(4-hydroxypiperidine-1-carboximidoyl)phenyl]-3-[4-(4-nitrophenyl)sulfonylphenyl]urea (CID 46851822) is 1-[3-(4-hydroxypiperidine-1-carboximidoyl)phenyl]-3-[4-(4-nitrophenyl)sulfonylphenyl]urea.
What is the SMILES notation for 1-[3-(4-hydroxypiperidine-1-carboximidoyl)phenyl]-3-[4-(4-nitrophenyl)sulfonylphenyl]urea?
The canonical SMILES for 1-[3-(4-hydroxypiperidine-1-carboximidoyl)phenyl]-3-[4-(4-nitrophenyl)sulfonylphenyl]urea is [H]/N=C(/c1cccc(NC(=O)Nc2ccc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)c1)N1CCC(O)CC1.
What is the InChIKey of 1-[3-(4-hydroxypiperidine-1-carboximidoyl)phenyl]-3-[4-(4-nitrophenyl)sulfonylphenyl]urea?
The InChIKey is PEELULYAXYPFTB-LCUIJRPUSA-N. The full InChI is InChI=1S/C25H25N5O6S/c26-24(29-14-12-21(31)13-15-29)17-2-1-3-19(16-17)28-25(32)27-18-4-8-22(9-5-18)37(35,36)23-10-6-20(7-11-23)30(33)34/h1-11,16,21,26,31H,12-15H2,(H2,27,28,32)/b26-24-.
What are the key properties of 1-[3-(4-hydroxypiperidine-1-carboximidoyl)phenyl]-3-[4-(4-nitrophenyl)sulfonylphenyl]urea?
1-[3-(4-hydroxypiperidine-1-carboximidoyl)phenyl]-3-[4-(4-nitrophenyl)sulfonylphenyl]urea has a molecular weight of 523.57 g/mol, XLogP of 3.85, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-hydroxypiperidine-1-carboximidoyl)phenyl]-3-[4-(4-nitrophenyl)sulfonylphenyl]urea is sourced from PubChem (CID 46851822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).