N-[4-(4-benzhydrylpiperazin-1-yl)-4-oxobutyl]-N-(4-fluorophenyl)methanesulfonamide

C28H32FN3O3S — CID 21368140

IUPACN-[4-(4-benzhydrylpiperazin-1-yl)-4-oxobutyl]-N-(4-fluorophenyl)methanesulfonamide
SMILESCS(=O)(=O)N(CCCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccc(F)cc1
InChIInChI=1S/C28H32FN3O3S/c1-36(34,35)32(26-16-14-25(29)15-17-26)18-8-13-27(33)30-19-21-31(22-20-30)28(23-9-4-2-5-10-23)24-11-6-3-7-12-24/h2-7,9-12,14-17,28H,8,13,18-22H2,1H3
InChIKeyIXAWADLERHPTIM-UHFFFAOYSA-N
MW509.65 g/mol
LogP4.31
Rot. Bonds9

About N-[4-(4-benzhydrylpiperazin-1-yl)-4-oxobutyl]-N-(4-fluorophenyl)methanesulfonamide

N-[4-(4-benzhydrylpiperazin-1-yl)-4-oxobutyl]-N-(4-fluorophenyl)methanesulfonamide (PubChem CID 21368140) has the molecular formula C28H32FN3O3S and a molecular weight of 509.65 g/mol. Its IUPAC name is N-[4-(4-benzhydrylpiperazin-1-yl)-4-oxobutyl]-N-(4-fluorophenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[4-(4-benzhydrylpiperazin-1-yl)-4-oxobutyl]-N-(4-fluorophenyl)methanesulfonamide
PubChem CID21368140
Molecular FormulaC28H32FN3O3S
Molecular Weight509.65 g/mol
Exact Mass509.21
IUPAC NameN-[4-(4-benzhydrylpiperazin-1-yl)-4-oxobutyl]-N-(4-fluorophenyl)methanesulfonamide
SMILESCS(=O)(=O)N(CCCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccc(F)cc1
InChIInChI=1S/C28H32FN3O3S/c1-36(34,35)32(26-16-14-25(29)15-17-26)18-8-13-27(33)30-19-21-31(22-20-30)28(23-9-4-2-5-10-23)24-11-6-3-7-12-24/h2-7,9-12,14-17,28H,8,13,18-22H2,1H3
InChIKeyIXAWADLERHPTIM-UHFFFAOYSA-N
XLogP4.31
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.65
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutyl]-N-(4-fluorophenyl)methanesulfonamide
CID 21368273
N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-4-fluoro-N-(4-methylphenyl)benzenesulfonamide
CID 51344904
N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-(3-chloro-4-fluorophenyl)methanesulfonamide
CID 126414076
N-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-N-methylmethanesulfonamide
CID 55615509
1-[4-[(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]-3-methylbutan-1-one
CID 46099721
N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-(3-chloro-4-methylphenyl)methanesulfonamide
CID 51342932
1-[4-(N-methylsulfonylanilino)butanoyl]piperidine-4-carboxamide
CID 6500036
1-(4-benzhydrylpiperazin-1-yl)-3-phenylpropan-1-one
CID 2849742
N-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]-N-[3-(trifluoromethyl)phenyl]methanesulfonamide
CID 53286671
N-benzyl-4-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 21368306
1-(4-benzhydrylpiperazin-1-yl)-2-(4-fluorophenoxy)ethanone
CID 1390511
1-(4-benzhydrylpiperazin-1-yl)-4,4-diphenylbutan-1-one
CID 11842614

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-benzhydrylpiperazin-1-yl)-4-oxobutyl]-N-(4-fluorophenyl)methanesulfonamide?
The IUPAC name of N-[4-(4-benzhydrylpiperazin-1-yl)-4-oxobutyl]-N-(4-fluorophenyl)methanesulfonamide (CID 21368140) is N-[4-(4-benzhydrylpiperazin-1-yl)-4-oxobutyl]-N-(4-fluorophenyl)methanesulfonamide.
What is the SMILES notation for N-[4-(4-benzhydrylpiperazin-1-yl)-4-oxobutyl]-N-(4-fluorophenyl)methanesulfonamide?
The canonical SMILES for N-[4-(4-benzhydrylpiperazin-1-yl)-4-oxobutyl]-N-(4-fluorophenyl)methanesulfonamide is CS(=O)(=O)N(CCCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccc(F)cc1.
What is the InChIKey of N-[4-(4-benzhydrylpiperazin-1-yl)-4-oxobutyl]-N-(4-fluorophenyl)methanesulfonamide?
The InChIKey is IXAWADLERHPTIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN3O3S/c1-36(34,35)32(26-16-14-25(29)15-17-26)18-8-13-27(33)30-19-21-31(22-20-30)28(23-9-4-2-5-10-23)24-11-6-3-7-12-24/h2-7,9-12,14-17,28H,8,13,18-22H2,1H3.
What are the key properties of N-[4-(4-benzhydrylpiperazin-1-yl)-4-oxobutyl]-N-(4-fluorophenyl)methanesulfonamide?
N-[4-(4-benzhydrylpiperazin-1-yl)-4-oxobutyl]-N-(4-fluorophenyl)methanesulfonamide has a molecular weight of 509.65 g/mol, XLogP of 4.31, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-benzhydrylpiperazin-1-yl)-4-oxobutyl]-N-(4-fluorophenyl)methanesulfonamide is sourced from PubChem (CID 21368140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).