4-fluoro-N-methyl-N-[4-oxo-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butyl]benzenesulfonamide

C24H30FN3O3S — CID 55358304

IUPAC4-fluoro-N-methyl-N-[4-oxo-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butyl]benzenesulfonamide
SMILESCN(CCCC(=O)N1CCN(C/C=C/c2ccccc2)CC1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H30FN3O3S/c1-26(32(30,31)23-13-11-22(25)12-14-23)15-6-10-24(29)28-19-17-27(18-20-28)16-5-9-21-7-3-2-4-8-21/h2-5,7-9,11-14H,6,10,15-20H2,1H3/b9-5+
InChIKeyPQQQRQMPHLUKLQ-WEVVVXLNSA-N
MW459.59 g/mol
LogP3.08
Rot. Bonds9

About 4-fluoro-N-methyl-N-[4-oxo-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butyl]benzenesulfonamide

4-fluoro-N-methyl-N-[4-oxo-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butyl]benzenesulfonamide (PubChem CID 55358304) has the molecular formula C24H30FN3O3S and a molecular weight of 459.59 g/mol. Its IUPAC name is 4-fluoro-N-methyl-N-[4-oxo-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-methyl-N-[4-oxo-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butyl]benzenesulfonamide
PubChem CID55358304
Molecular FormulaC24H30FN3O3S
Molecular Weight459.59 g/mol
Exact Mass459.20
IUPAC Name4-fluoro-N-methyl-N-[4-oxo-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butyl]benzenesulfonamide
SMILESCN(CCCC(=O)N1CCN(C/C=C/c2ccccc2)CC1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H30FN3O3S/c1-26(32(30,31)23-13-11-22(25)12-14-23)15-6-10-24(29)28-19-17-27(18-20-28)16-5-9-21-7-3-2-4-8-21/h2-5,7-9,11-14H,6,10,15-20H2,1H3/b9-5+
InChIKeyPQQQRQMPHLUKLQ-WEVVVXLNSA-N
XLogP3.08
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-fluoro-N-methyl-N-[4-oxo-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butyl]benzenesulfonamide with MolForge

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Related Compounds

N-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-4-oxobutyl]-4-fluoro-N-methylbenzenesulfonamide
CID 49071480
1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentane-1,4-dione
CID 110374219
4-ethoxy-N-methyl-N-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]benzenesulfonamide
CID 19798438
N,N-dimethyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]benzenesulfonamide
CID 2422630
N-[4-(4-aminopiperidin-1-yl)-4-oxobutyl]-4-fluoro-N-methylbenzenesulfonamide
CID 119373543
1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]undecan-1-one
CID 6140077
N-cyclopropyl-N-[3-oxo-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propyl]methanesulfonamide
CID 113136310
4-fluoro-N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]-N-methylbenzenesulfonamide
CID 55358521
4-(4-methylphenyl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-1-one
CID 55771645
4-[(4-fluorophenyl)sulfonyl-methylamino]-N-methyl-N-phenylbutanamide
CID 39753065
3-[3-oxo-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propyl]sulfanyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propan-1-one
CID 4116088
N-methyl-4-methylsulfanyl-N-[4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]phenyl]benzenesulfonamide
CID 28591553

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-methyl-N-[4-oxo-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-methyl-N-[4-oxo-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butyl]benzenesulfonamide (CID 55358304) is 4-fluoro-N-methyl-N-[4-oxo-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butyl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-methyl-N-[4-oxo-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-methyl-N-[4-oxo-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butyl]benzenesulfonamide is CN(CCCC(=O)N1CCN(C/C=C/c2ccccc2)CC1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-methyl-N-[4-oxo-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butyl]benzenesulfonamide?
The InChIKey is PQQQRQMPHLUKLQ-WEVVVXLNSA-N. The full InChI is InChI=1S/C24H30FN3O3S/c1-26(32(30,31)23-13-11-22(25)12-14-23)15-6-10-24(29)28-19-17-27(18-20-28)16-5-9-21-7-3-2-4-8-21/h2-5,7-9,11-14H,6,10,15-20H2,1H3/b9-5+.
What are the key properties of 4-fluoro-N-methyl-N-[4-oxo-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butyl]benzenesulfonamide?
4-fluoro-N-methyl-N-[4-oxo-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butyl]benzenesulfonamide has a molecular weight of 459.59 g/mol, XLogP of 3.08, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-methyl-N-[4-oxo-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butyl]benzenesulfonamide is sourced from PubChem (CID 55358304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).