N-(4-cyclopentyl-4-oxobutyl)-N-phenyl-4-(trifluoromethoxy)benzenesulfonamide

C22H24F3NO4S — CID 139532549

IUPACN-(4-cyclopentyl-4-oxobutyl)-N-phenyl-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=C(CCCN(c1ccccc1)S(=O)(=O)c1ccc(OC(F)(F)F)cc1)C1CCCC1
InChIInChI=1S/C22H24F3NO4S/c23-22(24,25)30-19-12-14-20(15-13-19)31(28,29)26(18-9-2-1-3-10-18)16-6-11-21(27)17-7-4-5-8-17/h1-3,9-10,12-15,17H,4-8,11,16H2
InChIKeyPQLQZMYVXRJMEX-UHFFFAOYSA-N
MW455.50 g/mol
LogP5.32
Rot. Bonds9

About N-(4-cyclopentyl-4-oxobutyl)-N-phenyl-4-(trifluoromethoxy)benzenesulfonamide

N-(4-cyclopentyl-4-oxobutyl)-N-phenyl-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 139532549) has the molecular formula C22H24F3NO4S and a molecular weight of 455.50 g/mol. Its IUPAC name is N-(4-cyclopentyl-4-oxobutyl)-N-phenyl-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-(4-cyclopentyl-4-oxobutyl)-N-phenyl-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID139532549
Molecular FormulaC22H24F3NO4S
Molecular Weight455.50 g/mol
Exact Mass455.14
IUPAC NameN-(4-cyclopentyl-4-oxobutyl)-N-phenyl-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=C(CCCN(c1ccccc1)S(=O)(=O)c1ccc(OC(F)(F)F)cc1)C1CCCC1
InChIInChI=1S/C22H24F3NO4S/c23-22(24,25)30-19-12-14-20(15-13-19)31(28,29)26(18-9-2-1-3-10-18)16-6-11-21(27)17-7-4-5-8-17/h1-3,9-10,12-15,17H,4-8,11,16H2
InChIKeyPQLQZMYVXRJMEX-UHFFFAOYSA-N
XLogP5.32
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.50
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

CaMKII inhibitor BSA-9
CID 139532554
N-(4-cyclopentyl-4-oxobutyl)-4-methoxy-N-phenylbenzenesulfonamide
CID 139532544
N-(4-cycloheptyl-4-oxobutyl)-N-(4-cyclohexylphenyl)-4-methoxybenzenesulfonamide
CID 139532545
N-benzyl-N-[[4-(diethylamino)phenyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 71623230
N-(4-cyclohexyl-4-oxobutyl)-4-methoxy-N-phenylbenzenesulfonamide
CID 139532541
4-methoxy-N-(4-oxopentyl)-N-phenylbenzenesulfonamide
CID 139532546
N-[4-(4-fluorophenyl)-4-oxobutyl]-4-methoxy-N-phenylbenzenesulfonamide
CID 139532548
N-(4-cyclobutyl-4-oxobutyl)-4-methoxy-N-phenylbenzenesulfonamide
CID 139532553
N-[4-(2-adamantyl)-4-oxobutyl]-4-methoxy-N-phenylbenzenesulfonamide
CID 139532555
N-(4-cycloheptyl-4-oxobutyl)-4-phenoxy-N-phenylbenzenesulfonamide
CID 139532556
1-[4-(Trifluoromethoxy)phenyl]sulfonyl-2,3-dihydroindole
CID 4806090
1-[(4-methoxyphenyl)sulfonyl]-N-[4-(trifluoromethyl)phenyl]-4-piperidinecarboxamide
CID 1005457

Frequently Asked Questions

What is the IUPAC name of N-(4-cyclopentyl-4-oxobutyl)-N-phenyl-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-(4-cyclopentyl-4-oxobutyl)-N-phenyl-4-(trifluoromethoxy)benzenesulfonamide (CID 139532549) is N-(4-cyclopentyl-4-oxobutyl)-N-phenyl-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-(4-cyclopentyl-4-oxobutyl)-N-phenyl-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-(4-cyclopentyl-4-oxobutyl)-N-phenyl-4-(trifluoromethoxy)benzenesulfonamide is O=C(CCCN(c1ccccc1)S(=O)(=O)c1ccc(OC(F)(F)F)cc1)C1CCCC1.
What is the InChIKey of N-(4-cyclopentyl-4-oxobutyl)-N-phenyl-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is PQLQZMYVXRJMEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3NO4S/c23-22(24,25)30-19-12-14-20(15-13-19)31(28,29)26(18-9-2-1-3-10-18)16-6-11-21(27)17-7-4-5-8-17/h1-3,9-10,12-15,17H,4-8,11,16H2.
What are the key properties of N-(4-cyclopentyl-4-oxobutyl)-N-phenyl-4-(trifluoromethoxy)benzenesulfonamide?
N-(4-cyclopentyl-4-oxobutyl)-N-phenyl-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 455.50 g/mol, XLogP of 5.32, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyclopentyl-4-oxobutyl)-N-phenyl-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 139532549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).