N-[4-[[[2-(1-adamantyl)acetyl]amino]carbamoyl]phenyl]-4-fluorobenzenesulfonamide

C25H28FN3O4S — CID 27562167

IUPACN-[4-[[[2-(1-adamantyl)acetyl]amino]carbamoyl]phenyl]-4-fluorobenzenesulfonamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)NNC(=O)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C25H28FN3O4S/c26-20-3-7-22(8-4-20)34(32,33)29-21-5-1-19(2-6-21)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)
InChIKeyGFULVBHVVXSSSQ-UHFFFAOYSA-N
MW485.58 g/mol
LogP3.99
Rot. Bonds6

About N-[4-[[[2-(1-adamantyl)acetyl]amino]carbamoyl]phenyl]-4-fluorobenzenesulfonamide

N-[4-[[[2-(1-adamantyl)acetyl]amino]carbamoyl]phenyl]-4-fluorobenzenesulfonamide (PubChem CID 27562167) has the molecular formula C25H28FN3O4S and a molecular weight of 485.58 g/mol. Its IUPAC name is N-[4-[[[2-(1-adamantyl)acetyl]amino]carbamoyl]phenyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[[[2-(1-adamantyl)acetyl]amino]carbamoyl]phenyl]-4-fluorobenzenesulfonamide
PubChem CID27562167
Molecular FormulaC25H28FN3O4S
Molecular Weight485.58 g/mol
Exact Mass485.18
IUPAC NameN-[4-[[[2-(1-adamantyl)acetyl]amino]carbamoyl]phenyl]-4-fluorobenzenesulfonamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)NNC(=O)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C25H28FN3O4S/c26-20-3-7-22(8-4-20)34(32,33)29-21-5-1-19(2-6-21)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)
InChIKeyGFULVBHVVXSSSQ-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-fluoro-N-[4-[[(2-fluorobenzoyl)amino]carbamoyl]phenyl]benzenesulfonamide
CID 25163751
N-(4-(Hydrazinecarbonyl)phenyl)benzenesulfonamide
CID 456729
N'-(4-aminophenyl)sulfonyl-2-fluorobenzohydrazide
CID 155528514
N-[4-(benzenesulfonamidocarbamoyl)phenyl]-4-fluorobenzenesulfonamide
CID 10216970
N-[4-(benzenesulfonamidocarbamoyl)phenyl]-4-(trifluoromethyl)benzenesulfonamide
CID 10311292
4-tert-butyl-N-[5-fluoro-2-(hydrazinecarbonyl)-4-methylphenyl]benzenesulfonamide
CID 66908678
4-[[3-(4-Fluorophenyl)phenyl]sulfonylamino]benzamide
CID 68946536
N-[4-(benzamidosulfamoyl)phenyl]-4-fluorobenzenesulfonamide
CID 91176986
4-[[4-[(2-Fluorophenyl)sulfonylamino]benzoyl]amino]adamantane-1-carboxamide
CID 118035419
4-[2-[3-[(2-Fluorophenyl)sulfonylamino]phenyl]-2-oxoethyl]adamantane-1-carboxamide
CID 157348119
methyl N-[[4-[(3,4-difluorophenyl)sulfonylamino]benzoyl]amino]carbamate
CID 2095260

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[2-(1-adamantyl)acetyl]amino]carbamoyl]phenyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[4-[[[2-(1-adamantyl)acetyl]amino]carbamoyl]phenyl]-4-fluorobenzenesulfonamide (CID 27562167) is N-[4-[[[2-(1-adamantyl)acetyl]amino]carbamoyl]phenyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[4-[[[2-(1-adamantyl)acetyl]amino]carbamoyl]phenyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[4-[[[2-(1-adamantyl)acetyl]amino]carbamoyl]phenyl]-4-fluorobenzenesulfonamide is O=C(CC12CC3CC(CC(C3)C1)C2)NNC(=O)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of N-[4-[[[2-(1-adamantyl)acetyl]amino]carbamoyl]phenyl]-4-fluorobenzenesulfonamide?
The InChIKey is GFULVBHVVXSSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O4S/c26-20-3-7-22(8-4-20)34(32,33)29-21-5-1-19(2-6-21)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 N-[4-[[[2-(1-adamantyl)acetyl]amino]carbamoyl]phenyl]-4-fluorobenzenesulfonamide?
N-[4-[[[2-(1-adamantyl)acetyl]amino]carbamoyl]phenyl]-4-fluorobenzenesulfonamide 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 N-[4-[[[2-(1-adamantyl)acetyl]amino]carbamoyl]phenyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 27562167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).