1-(1-adamantyl)-3-[4-(4-aminophenyl)sulfonylphenyl]urea

C23H27N3O3S — CID 71602795

IUPAC1-(1-adamantyl)-3-[4-(4-aminophenyl)sulfonylphenyl]urea
SMILESNc1ccc(S(=O)(=O)c2ccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)cc2)cc1
InChIInChI=1S/C23H27N3O3S/c24-18-1-5-20(6-2-18)30(28,29)21-7-3-19(4-8-21)25-22(27)26-23-12-15-9-16(13-23)11-17(10-15)14-23/h1-8,15-17H,9-14,24H2,(H2,25,26,27)
InChIKeyFCRTYCXJRXYHDA-UHFFFAOYSA-N
MW425.55 g/mol
LogP4.19
Rot. Bonds4

About 1-(1-adamantyl)-3-[4-(4-aminophenyl)sulfonylphenyl]urea

1-(1-adamantyl)-3-[4-(4-aminophenyl)sulfonylphenyl]urea (PubChem CID 71602795) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[4-(4-aminophenyl)sulfonylphenyl]urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[4-(4-aminophenyl)sulfonylphenyl]urea
PubChem CID71602795
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC Name1-(1-adamantyl)-3-[4-(4-aminophenyl)sulfonylphenyl]urea
SMILESNc1ccc(S(=O)(=O)c2ccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)cc2)cc1
InChIInChI=1S/C23H27N3O3S/c24-18-1-5-20(6-2-18)30(28,29)21-7-3-19(4-8-21)25-22(27)26-23-12-15-9-16(13-23)11-17(10-15)14-23/h1-8,15-17H,9-14,24H2,(H2,25,26,27)
InChIKeyFCRTYCXJRXYHDA-UHFFFAOYSA-N
XLogP4.19
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(1-adamantylcarbamoylamino)benzamide
CID 108896054
1-(1-adamantyl)-3-(4-tert-butylphenyl)urea
CID 108884866
1-(1-adamantyl)-3-[4-(diaminomethylideneamino)phenyl]urea
CID 22141500
1-(1-adamantyl)-3-(6-amino-3-pyridinyl)urea
CID 62901081
N-(1-adamantylcarbamoyl)-4-aminobenzamide
CID 108896053
1-(1-adamantyl)-3-[4-(2-oxopropyl)phenyl]urea
CID 71595179
3-[4-(1-adamantylcarbamoylamino)phenyl]propanoic acid
CID 11595336
4-(1-adamantylcarbamoylamino)-N-cyclopropylbenzamide
CID 17180551
1-(1-adamantyl)-3-(3,5-dihydroxyphenyl)urea
CID 108895563
2-(1-adamantyl)-N-(4-aminophenyl)acetamide
CID 79987888
N-[5-(1-adamantylcarbamoylamino)-2-pyridinyl]acetamide
CID 25225453
1-(1-adamantyl)-3-(4-bromo-3-methylphenyl)urea
CID 108896079

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[4-(4-aminophenyl)sulfonylphenyl]urea?
The IUPAC name of 1-(1-adamantyl)-3-[4-(4-aminophenyl)sulfonylphenyl]urea (CID 71602795) is 1-(1-adamantyl)-3-[4-(4-aminophenyl)sulfonylphenyl]urea.
What is the SMILES notation for 1-(1-adamantyl)-3-[4-(4-aminophenyl)sulfonylphenyl]urea?
The canonical SMILES for 1-(1-adamantyl)-3-[4-(4-aminophenyl)sulfonylphenyl]urea is Nc1ccc(S(=O)(=O)c2ccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)cc2)cc1.
What is the InChIKey of 1-(1-adamantyl)-3-[4-(4-aminophenyl)sulfonylphenyl]urea?
The InChIKey is FCRTYCXJRXYHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S/c24-18-1-5-20(6-2-18)30(28,29)21-7-3-19(4-8-21)25-22(27)26-23-12-15-9-16(13-23)11-17(10-15)14-23/h1-8,15-17H,9-14,24H2,(H2,25,26,27).
What are the key properties of 1-(1-adamantyl)-3-[4-(4-aminophenyl)sulfonylphenyl]urea?
1-(1-adamantyl)-3-[4-(4-aminophenyl)sulfonylphenyl]urea has a molecular weight of 425.55 g/mol, XLogP of 4.19, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[4-(4-aminophenyl)sulfonylphenyl]urea is sourced from PubChem (CID 71602795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).