[4-[[1-(ethylcarbamoyl)cyclohexyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate

C22H25N3O7S — CID 55967538

IUPAC[4-[[1-(ethylcarbamoyl)cyclohexyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate
SMILESCCNC(=O)C1(NC(=O)c2ccc(OS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)CCCCC1
InChIInChI=1S/C22H25N3O7S/c1-2-23-21(27)22(13-4-3-5-14-22)24-20(26)16-9-11-18(12-10-16)32-33(30,31)19-8-6-7-17(15-19)25(28)29/h6-12,15H,2-5,13-14H2,1H3,(H,23,27)(H,24,26)
InChIKeyKUNSDTNLYTTZJS-UHFFFAOYSA-N
MW475.52 g/mol
LogP2.93
Rot. Bonds8

About [4-[[1-(ethylcarbamoyl)cyclohexyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate

[4-[[1-(ethylcarbamoyl)cyclohexyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate (PubChem CID 55967538) has the molecular formula C22H25N3O7S and a molecular weight of 475.52 g/mol. Its IUPAC name is [4-[[1-(ethylcarbamoyl)cyclohexyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate.

Molecular Properties

Compound Name[4-[[1-(ethylcarbamoyl)cyclohexyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate
PubChem CID55967538
Molecular FormulaC22H25N3O7S
Molecular Weight475.52 g/mol
Exact Mass475.14
IUPAC Name[4-[[1-(ethylcarbamoyl)cyclohexyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate
SMILESCCNC(=O)C1(NC(=O)c2ccc(OS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)CCCCC1
InChIInChI=1S/C22H25N3O7S/c1-2-23-21(27)22(13-4-3-5-14-22)24-20(26)16-9-11-18(12-10-16)32-33(30,31)19-8-6-7-17(15-19)25(28)29/h6-12,15H,2-5,13-14H2,1H3,(H,23,27)(H,24,26)
InChIKeyKUNSDTNLYTTZJS-UHFFFAOYSA-N
XLogP2.93
TPSA144.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[4-[(2-methyl-2-piperidin-1-ylpropyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 55335789
[4-[(4-ethylphenyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 26412704
3-(dimethylsulfamoyl)-N-[1-(ethylcarbamoyl)cyclohexyl]benzamide
CID 55768153
(4-ethylphenyl) 4-(3-nitrophenyl)sulfonyloxybenzoate
CID 16959285
4-(3-nitrophenyl)sulfonyloxybenzoic acid
CID 2384568
[4-[(3-fluorophenyl)methylcarbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 55577153
[4-[(4-ethylphenyl)methyl-methylcarbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 30288740
ethylcarbamoyl 3-nitrobenzenesulfonate
CID 175569373
[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)phenyl] 3-nitrobenzenesulfonate
CID 26070532
[4-[(4-carbamoylphenyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 26252851
[4-[methyl(2-pyrrolidin-1-ylethyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 56509611
[4-[(3,4-dimethoxyphenyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 26364572

Frequently Asked Questions

What is the IUPAC name of [4-[[1-(ethylcarbamoyl)cyclohexyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate?
The IUPAC name of [4-[[1-(ethylcarbamoyl)cyclohexyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate (CID 55967538) is [4-[[1-(ethylcarbamoyl)cyclohexyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate.
What is the SMILES notation for [4-[[1-(ethylcarbamoyl)cyclohexyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate?
The canonical SMILES for [4-[[1-(ethylcarbamoyl)cyclohexyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate is CCNC(=O)C1(NC(=O)c2ccc(OS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)CCCCC1.
What is the InChIKey of [4-[[1-(ethylcarbamoyl)cyclohexyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate?
The InChIKey is KUNSDTNLYTTZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O7S/c1-2-23-21(27)22(13-4-3-5-14-22)24-20(26)16-9-11-18(12-10-16)32-33(30,31)19-8-6-7-17(15-19)25(28)29/h6-12,15H,2-5,13-14H2,1H3,(H,23,27)(H,24,26).
What are the key properties of [4-[[1-(ethylcarbamoyl)cyclohexyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate?
[4-[[1-(ethylcarbamoyl)cyclohexyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate has a molecular weight of 475.52 g/mol, XLogP of 2.93, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[1-(ethylcarbamoyl)cyclohexyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate is sourced from PubChem (CID 55967538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).