N-[4-(2-adamantyl)-2-methyl-3-oxopent-4-en-2-yl]-2-chloro-4-fluorobenzenesulfonamide

C22H27ClFNO3S — CID 89402846

IUPACN-[4-(2-adamantyl)-2-methyl-3-oxopent-4-en-2-yl]-2-chloro-4-fluorobenzenesulfonamide
SMILESC=C(C(=O)C(C)(C)NS(=O)(=O)c1ccc(F)cc1Cl)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C22H27ClFNO3S/c1-12(20-15-7-13-6-14(9-15)10-16(20)8-13)21(26)22(2,3)25-29(27,28)19-5-4-17(24)11-18(19)23/h4-5,11,13-16,20,25H,1,6-10H2,2-3H3
InChIKeyYRNHGEFMWKHGGO-UHFFFAOYSA-N
MW439.98 g/mol
LogP4.73
Rot. Bonds6

About N-[4-(2-adamantyl)-2-methyl-3-oxopent-4-en-2-yl]-2-chloro-4-fluorobenzenesulfonamide

N-[4-(2-adamantyl)-2-methyl-3-oxopent-4-en-2-yl]-2-chloro-4-fluorobenzenesulfonamide (PubChem CID 89402846) has the molecular formula C22H27ClFNO3S and a molecular weight of 439.98 g/mol. Its IUPAC name is N-[4-(2-adamantyl)-2-methyl-3-oxopent-4-en-2-yl]-2-chloro-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(2-adamantyl)-2-methyl-3-oxopent-4-en-2-yl]-2-chloro-4-fluorobenzenesulfonamide
PubChem CID89402846
Molecular FormulaC22H27ClFNO3S
Molecular Weight439.98 g/mol
Exact Mass439.14
IUPAC NameN-[4-(2-adamantyl)-2-methyl-3-oxopent-4-en-2-yl]-2-chloro-4-fluorobenzenesulfonamide
SMILESC=C(C(=O)C(C)(C)NS(=O)(=O)c1ccc(F)cc1Cl)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C22H27ClFNO3S/c1-12(20-15-7-13-6-14(9-15)10-16(20)8-13)21(26)22(2,3)25-29(27,28)19-5-4-17(24)11-18(19)23/h4-5,11,13-16,20,25H,1,6-10H2,2-3H3
InChIKeyYRNHGEFMWKHGGO-UHFFFAOYSA-N
XLogP4.73
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.98
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[2-[1-[(3-Chloro-2-fluorophenyl)sulfonylamino]cyclobutyl]-2-oxoethyl]adamantane-1-carboxamide
CID 146715434
N-[4-(2-adamantyl)-2-methyl-3-oxobutan-2-yl]-2-fluorobenzenesulfonamide
CID 147671304
2-chloro-4-fluoro-N-[4-(5-hydroxy-2-adamantyl)-2-methyl-3-oxobutan-2-yl]benzenesulfonamide
CID 147796271
N-[4-(2-adamantyl)-2-methyl-3-oxobutan-2-yl]-3-chloro-4-fluorobenzenesulfonamide
CID 148270575
N-[4-(2-adamantyl)-2-methyl-3-oxobutan-2-yl]-2-(trifluoromethyl)benzenesulfonamide
CID 148654526
N-[4-(2-adamantyl)-2-methyl-3-oxobutan-2-yl]-4-(trifluoromethyl)benzenesulfonamide
CID 148720858
N-[4-(2-adamantyl)-2-methyl-3-oxobutan-2-yl]-3-fluorobenzenesulfonamide
CID 149569003
N-[4-(2-adamantyl)-2-methyl-3-oxobutan-2-yl]-4-fluoro-2-(trifluoromethyl)benzenesulfonamide
CID 153102936
N-[4-(2-adamantyl)-2-methyl-3-oxobutan-2-yl]-4-chloro-2-fluorobenzenesulfonamide
CID 157100793
N-[4-(2-adamantyl)-2-methyl-3-oxobutan-2-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 157618535
N-[4-(2-adamantyl)-2-methyl-3-oxobutan-2-yl]-2,4-difluorobenzenesulfonamide
CID 157642753
N-[4-(2-adamantyl)-2-methyl-3-oxobutan-2-yl]-2-chloro-4-fluorobenzenesulfonamide
CID 157642754

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-adamantyl)-2-methyl-3-oxopent-4-en-2-yl]-2-chloro-4-fluorobenzenesulfonamide?
The IUPAC name of N-[4-(2-adamantyl)-2-methyl-3-oxopent-4-en-2-yl]-2-chloro-4-fluorobenzenesulfonamide (CID 89402846) is N-[4-(2-adamantyl)-2-methyl-3-oxopent-4-en-2-yl]-2-chloro-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[4-(2-adamantyl)-2-methyl-3-oxopent-4-en-2-yl]-2-chloro-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[4-(2-adamantyl)-2-methyl-3-oxopent-4-en-2-yl]-2-chloro-4-fluorobenzenesulfonamide is C=C(C(=O)C(C)(C)NS(=O)(=O)c1ccc(F)cc1Cl)C1C2CC3CC(C2)CC1C3.
What is the InChIKey of N-[4-(2-adamantyl)-2-methyl-3-oxopent-4-en-2-yl]-2-chloro-4-fluorobenzenesulfonamide?
The InChIKey is YRNHGEFMWKHGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClFNO3S/c1-12(20-15-7-13-6-14(9-15)10-16(20)8-13)21(26)22(2,3)25-29(27,28)19-5-4-17(24)11-18(19)23/h4-5,11,13-16,20,25H,1,6-10H2,2-3H3.
What are the key properties of N-[4-(2-adamantyl)-2-methyl-3-oxopent-4-en-2-yl]-2-chloro-4-fluorobenzenesulfonamide?
N-[4-(2-adamantyl)-2-methyl-3-oxopent-4-en-2-yl]-2-chloro-4-fluorobenzenesulfonamide has a molecular weight of 439.98 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-adamantyl)-2-methyl-3-oxopent-4-en-2-yl]-2-chloro-4-fluorobenzenesulfonamide is sourced from PubChem (CID 89402846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).