N-[4-[4-(4-fluorophenyl)piperazin-1-yl]butan-2-yl]-4-methoxybenzenesulfonamide

C21H28FN3O3S — CID 42635571

IUPACN-[4-[4-(4-fluorophenyl)piperazin-1-yl]butan-2-yl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC(C)CCN2CCN(c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C21H28FN3O3S/c1-17(23-29(26,27)21-9-7-20(28-2)8-10-21)11-12-24-13-15-25(16-14-24)19-5-3-18(22)4-6-19/h3-10,17,23H,11-16H2,1-2H3
InChIKeyDYKKTQJWQWWKPU-UHFFFAOYSA-N
MW421.54 g/mol
LogP2.71
Rot. Bonds8

About N-[4-[4-(4-fluorophenyl)piperazin-1-yl]butan-2-yl]-4-methoxybenzenesulfonamide

N-[4-[4-(4-fluorophenyl)piperazin-1-yl]butan-2-yl]-4-methoxybenzenesulfonamide (PubChem CID 42635571) has the molecular formula C21H28FN3O3S and a molecular weight of 421.54 g/mol. Its IUPAC name is N-[4-[4-(4-fluorophenyl)piperazin-1-yl]butan-2-yl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[4-(4-fluorophenyl)piperazin-1-yl]butan-2-yl]-4-methoxybenzenesulfonamide
PubChem CID42635571
Molecular FormulaC21H28FN3O3S
Molecular Weight421.54 g/mol
Exact Mass421.18
IUPAC NameN-[4-[4-(4-fluorophenyl)piperazin-1-yl]butan-2-yl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC(C)CCN2CCN(c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C21H28FN3O3S/c1-17(23-29(26,27)21-9-7-20(28-2)8-10-21)11-12-24-13-15-25(16-14-24)19-5-3-18(22)4-6-19/h3-10,17,23H,11-16H2,1-2H3
InChIKeyDYKKTQJWQWWKPU-UHFFFAOYSA-N
XLogP2.71
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[4-(4-fluorophenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-4-methoxybenzenesulfonamide
CID 4108947
N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-4-propan-2-ylbenzenesulfonamide
CID 42267599
N-[(2R)-butan-2-yl]-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]benzenesulfonamide
CID 126210865
1-(4-methoxyphenyl)-4-[3-(4-methoxyphenyl)butyl]piperazine
CID 71277666
4-fluoro-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-2-methylbenzenesulfonamide
CID 42267593
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-4-methoxy-2-methylbenzenesulfonamide
CID 42267769
1-(4-fluorophenyl)-4-[2-(4-methoxyphenyl)ethyl]piperazine
CID 15527072
4-fluoro-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]benzenesulfonamide
CID 110288174
N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4-methoxy-2-methylbenzenesulfonamide
CID 42389539
N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4-methoxy-N-(2-methoxyphenyl)benzenesulfonamide
CID 67800410
N-(4-bromobutan-2-yl)-4-methoxybenzenesulfonamide
CID 83180710
4-tert-butyl-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]benzenesulfonamide
CID 42389259

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(4-fluorophenyl)piperazin-1-yl]butan-2-yl]-4-methoxybenzenesulfonamide?
The IUPAC name of N-[4-[4-(4-fluorophenyl)piperazin-1-yl]butan-2-yl]-4-methoxybenzenesulfonamide (CID 42635571) is N-[4-[4-(4-fluorophenyl)piperazin-1-yl]butan-2-yl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[4-[4-(4-fluorophenyl)piperazin-1-yl]butan-2-yl]-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[4-[4-(4-fluorophenyl)piperazin-1-yl]butan-2-yl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NC(C)CCN2CCN(c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of N-[4-[4-(4-fluorophenyl)piperazin-1-yl]butan-2-yl]-4-methoxybenzenesulfonamide?
The InChIKey is DYKKTQJWQWWKPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O3S/c1-17(23-29(26,27)21-9-7-20(28-2)8-10-21)11-12-24-13-15-25(16-14-24)19-5-3-18(22)4-6-19/h3-10,17,23H,11-16H2,1-2H3.
What are the key properties of N-[4-[4-(4-fluorophenyl)piperazin-1-yl]butan-2-yl]-4-methoxybenzenesulfonamide?
N-[4-[4-(4-fluorophenyl)piperazin-1-yl]butan-2-yl]-4-methoxybenzenesulfonamide has a molecular weight of 421.54 g/mol, XLogP of 2.71, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(4-fluorophenyl)piperazin-1-yl]butan-2-yl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 42635571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).