N-[4-(4-fluorophenyl)-4-oxobutyl]-4-methoxy-N-phenylbenzenesulfonamide

C23H22FNO4S — CID 139532548

IUPACN-[4-(4-fluorophenyl)-4-oxobutyl]-4-methoxy-N-phenylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(CCCC(=O)c2ccc(F)cc2)c2ccccc2)cc1
InChIInChI=1S/C23H22FNO4S/c1-29-21-13-15-22(16-14-21)30(27,28)25(20-6-3-2-4-7-20)17-5-8-23(26)18-9-11-19(24)12-10-18/h2-4,6-7,9-16H,5,8,17H2,1H3
InChIKeyQUGXMUSKMLGUCY-UHFFFAOYSA-N
MW427.50 g/mol
LogP4.69
Rot. Bonds9

About N-[4-(4-fluorophenyl)-4-oxobutyl]-4-methoxy-N-phenylbenzenesulfonamide

N-[4-(4-fluorophenyl)-4-oxobutyl]-4-methoxy-N-phenylbenzenesulfonamide (PubChem CID 139532548) has the molecular formula C23H22FNO4S and a molecular weight of 427.50 g/mol. Its IUPAC name is N-[4-(4-fluorophenyl)-4-oxobutyl]-4-methoxy-N-phenylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(4-fluorophenyl)-4-oxobutyl]-4-methoxy-N-phenylbenzenesulfonamide
PubChem CID139532548
Molecular FormulaC23H22FNO4S
Molecular Weight427.50 g/mol
Exact Mass427.13
IUPAC NameN-[4-(4-fluorophenyl)-4-oxobutyl]-4-methoxy-N-phenylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(CCCC(=O)c2ccc(F)cc2)c2ccccc2)cc1
InChIInChI=1S/C23H22FNO4S/c1-29-21-13-15-22(16-14-21)30(27,28)25(20-6-3-2-4-7-20)17-5-8-23(26)18-9-11-19(24)12-10-18/h2-4,6-7,9-16H,5,8,17H2,1H3
InChIKeyQUGXMUSKMLGUCY-UHFFFAOYSA-N
XLogP4.69
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

CaMKII inhibitor BSA-9
CID 139532554
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CID 24993214
3-[Benzyl(4-methoxyphenyl)sulfamoyl]benzoic acid
CID 2387099
3-(Benzyl(2-methoxyphenyl)sulfamoyl)benzoic acid
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3,5-bis(fluoranyl)-~{N}-[3-[(4-methoxyphenyl)sulfamoyl]phenyl]benzamide
CID 24639827
4-{[(1E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]amino}benzenesulfonamide
CID 2248175
3-[[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide
CID 168276560
4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-N-(4-methoxyphenyl)benzenesulfonamide
CID 2106114
N-[4-[[3-(hydroxyamino)-3-oxopropyl]-[2-(4-methoxyphenyl)ethyl]sulfamoyl]phenyl]benzamide
CID 9870477
(2-Benzamidophenyl) 4-methoxybenzenesulfonate
CID 9886310
2-[Benzyl-(4-methoxy-benzenesulfonyl)-amino]-N-hydroxy-benzamide
CID 15859211

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-fluorophenyl)-4-oxobutyl]-4-methoxy-N-phenylbenzenesulfonamide?
The IUPAC name of N-[4-(4-fluorophenyl)-4-oxobutyl]-4-methoxy-N-phenylbenzenesulfonamide (CID 139532548) is N-[4-(4-fluorophenyl)-4-oxobutyl]-4-methoxy-N-phenylbenzenesulfonamide.
What is the SMILES notation for N-[4-(4-fluorophenyl)-4-oxobutyl]-4-methoxy-N-phenylbenzenesulfonamide?
The canonical SMILES for N-[4-(4-fluorophenyl)-4-oxobutyl]-4-methoxy-N-phenylbenzenesulfonamide is COc1ccc(S(=O)(=O)N(CCCC(=O)c2ccc(F)cc2)c2ccccc2)cc1.
What is the InChIKey of N-[4-(4-fluorophenyl)-4-oxobutyl]-4-methoxy-N-phenylbenzenesulfonamide?
The InChIKey is QUGXMUSKMLGUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FNO4S/c1-29-21-13-15-22(16-14-21)30(27,28)25(20-6-3-2-4-7-20)17-5-8-23(26)18-9-11-19(24)12-10-18/h2-4,6-7,9-16H,5,8,17H2,1H3.
What are the key properties of N-[4-(4-fluorophenyl)-4-oxobutyl]-4-methoxy-N-phenylbenzenesulfonamide?
N-[4-(4-fluorophenyl)-4-oxobutyl]-4-methoxy-N-phenylbenzenesulfonamide has a molecular weight of 427.50 g/mol, XLogP of 4.69, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-fluorophenyl)-4-oxobutyl]-4-methoxy-N-phenylbenzenesulfonamide is sourced from PubChem (CID 139532548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).