4-[[[2-(1-adamantyl)acetyl]amino]carbamoyl]-N-(2-fluorophenyl)benzenesulfonamide

C25H28FN3O4S — CID 26854823

IUPAC4-[[[2-(1-adamantyl)acetyl]amino]carbamoyl]-N-(2-fluorophenyl)benzenesulfonamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)NNC(=O)c1ccc(S(=O)(=O)Nc2ccccc2F)cc1
InChIInChI=1S/C25H28FN3O4S/c26-21-3-1-2-4-22(21)29-34(32,33)20-7-5-19(6-8-20)24(31)28-27-23(30)15-25-12-16-9-17(13-25)11-18(10-16)14-25/h1-8,16-18,29H,9-15H2,(H,27,30)(H,28,31)
InChIKeyOBNAUYYQVLNJNA-UHFFFAOYSA-N
MW485.58 g/mol
LogP3.99
Rot. Bonds6

About 4-[[[2-(1-adamantyl)acetyl]amino]carbamoyl]-N-(2-fluorophenyl)benzenesulfonamide

4-[[[2-(1-adamantyl)acetyl]amino]carbamoyl]-N-(2-fluorophenyl)benzenesulfonamide (PubChem CID 26854823) has the molecular formula C25H28FN3O4S and a molecular weight of 485.58 g/mol. Its IUPAC name is 4-[[[2-(1-adamantyl)acetyl]amino]carbamoyl]-N-(2-fluorophenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[[2-(1-adamantyl)acetyl]amino]carbamoyl]-N-(2-fluorophenyl)benzenesulfonamide
PubChem CID26854823
Molecular FormulaC25H28FN3O4S
Molecular Weight485.58 g/mol
Exact Mass485.18
IUPAC Name4-[[[2-(1-adamantyl)acetyl]amino]carbamoyl]-N-(2-fluorophenyl)benzenesulfonamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)NNC(=O)c1ccc(S(=O)(=O)Nc2ccccc2F)cc1
InChIInChI=1S/C25H28FN3O4S/c26-21-3-1-2-4-22(21)29-34(32,33)20-7-5-19(6-8-20)24(31)28-27-23(30)15-25-12-16-9-17(13-25)11-18(10-16)14-25/h1-8,16-18,29H,9-15H2,(H,27,30)(H,28,31)
InChIKeyOBNAUYYQVLNJNA-UHFFFAOYSA-N
XLogP3.99
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-({[4-(adamantan-1-yl)phenyl]carbamoyl}amino)-4-sulfamoylbenzamide
CID 11317320
4-[2-(2,4-Difluorobenzoyl)hydrazino]benzenesulfonamide
CID 2811806
4-fluoro-N-[4-[[(2-fluorobenzoyl)amino]carbamoyl]phenyl]benzenesulfonamide
CID 25163751
N'-(3-aminophenyl)sulfonyl-2-fluorobenzohydrazide
CID 155543095
4-[[(2-fluorobenzoyl)amino]carbamoyl]-N-methyl-N-phenylbenzenesulfonamide
CID 4035512
N'-(4-aminophenyl)sulfonyl-2-fluorobenzohydrazide
CID 155528514
4-[(adamantane-1-carbonylamino)carbamoyl]-N,N-dimethylbenzenesulfonamide
CID 3926119
N-[4-methyl-2-[[(4-methylphenyl)sulfonylamino]carbamoyl]phenyl]adamantane-1-carboxamide
CID 403460
4-[(Adamantan-1-YL)sulfamoyl]-N-(4-fluorophenyl)benzamide
CID 3193331
N-(1-adamantyl)-3-[(2-fluorophenyl)sulfamoyl]benzamide
CID 4147010
N-[4-(benzenesulfonamidocarbamoyl)phenyl]-4-fluorobenzenesulfonamide
CID 10216970
N-[4-(benzenesulfonamidocarbamoyl)phenyl]-4-(trifluoromethyl)benzenesulfonamide
CID 10311292

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(1-adamantyl)acetyl]amino]carbamoyl]-N-(2-fluorophenyl)benzenesulfonamide?
The IUPAC name of 4-[[[2-(1-adamantyl)acetyl]amino]carbamoyl]-N-(2-fluorophenyl)benzenesulfonamide (CID 26854823) is 4-[[[2-(1-adamantyl)acetyl]amino]carbamoyl]-N-(2-fluorophenyl)benzenesulfonamide.
What is the SMILES notation for 4-[[[2-(1-adamantyl)acetyl]amino]carbamoyl]-N-(2-fluorophenyl)benzenesulfonamide?
The canonical SMILES for 4-[[[2-(1-adamantyl)acetyl]amino]carbamoyl]-N-(2-fluorophenyl)benzenesulfonamide is O=C(CC12CC3CC(CC(C3)C1)C2)NNC(=O)c1ccc(S(=O)(=O)Nc2ccccc2F)cc1.
What is the InChIKey of 4-[[[2-(1-adamantyl)acetyl]amino]carbamoyl]-N-(2-fluorophenyl)benzenesulfonamide?
The InChIKey is OBNAUYYQVLNJNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O4S/c26-21-3-1-2-4-22(21)29-34(32,33)20-7-5-19(6-8-20)24(31)28-27-23(30)15-25-12-16-9-17(13-25)11-18(10-16)14-25/h1-8,16-18,29H,9-15H2,(H,27,30)(H,28,31).
What are the key properties of 4-[[[2-(1-adamantyl)acetyl]amino]carbamoyl]-N-(2-fluorophenyl)benzenesulfonamide?
4-[[[2-(1-adamantyl)acetyl]amino]carbamoyl]-N-(2-fluorophenyl)benzenesulfonamide has a molecular weight of 485.58 g/mol, XLogP of 3.99, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(1-adamantyl)acetyl]amino]carbamoyl]-N-(2-fluorophenyl)benzenesulfonamide is sourced from PubChem (CID 26854823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).