4-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide

C21H23ClFN3O3S — CID 34820558

IUPAC4-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide
SMILESC=CCNS(=O)(=O)c1ccc(C(=O)N2CCN(Cc3ccc(F)cc3Cl)CC2)cc1
InChIInChI=1S/C21H23ClFN3O3S/c1-2-9-24-30(28,29)19-7-4-16(5-8-19)21(27)26-12-10-25(11-13-26)15-17-3-6-18(23)14-20(17)22/h2-8,14,24H,1,9-13,15H2
InChIKeyGYKIRCXNQLXLDP-UHFFFAOYSA-N
MW451.95 g/mol
LogP2.90
Rot. Bonds7

About 4-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide

4-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide (PubChem CID 34820558) has the molecular formula C21H23ClFN3O3S and a molecular weight of 451.95 g/mol. Its IUPAC name is 4-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide.

Molecular Properties

Compound Name4-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide
PubChem CID34820558
Molecular FormulaC21H23ClFN3O3S
Molecular Weight451.95 g/mol
Exact Mass451.11
IUPAC Name4-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide
SMILESC=CCNS(=O)(=O)c1ccc(C(=O)N2CCN(Cc3ccc(F)cc3Cl)CC2)cc1
InChIInChI=1S/C21H23ClFN3O3S/c1-2-9-24-30(28,29)19-7-4-16(5-8-19)21(27)26-12-10-25(11-13-26)15-17-3-6-18(23)14-20(17)22/h2-8,14,24H,1,9-13,15H2
InChIKeyGYKIRCXNQLXLDP-UHFFFAOYSA-N
XLogP2.90
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.95
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(4-fluorophenyl)methanone
CID 19291067
4-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide
CID 27799353
N-[4-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]methanesulfonamide
CID 39008817
3-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide
CID 34821856
5-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carbonyl]-2-fluoro-N-prop-2-enylbenzenesulfonamide
CID 55595841
N-[4-[[(2S)-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]sulfamoyl]phenyl]acetamide
CID 39011050
3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]-N-prop-2-enylbenzenesulfonamide
CID 24552318
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(2-fluorophenyl)methanone
CID 17249551
3-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]benzonitrile
CID 19291042
4-(3-methylpiperazine-1-carbonyl)-N-prop-2-enylbenzenesulfonamide
CID 119580645
4-[4-[(2,3-dichlorophenyl)methyl]piperazine-1-carbonyl]-N-methylbenzenesulfonamide
CID 86903654
4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide
CID 9158819

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide?
The IUPAC name of 4-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide (CID 34820558) is 4-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide.
What is the SMILES notation for 4-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide?
The canonical SMILES for 4-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide is C=CCNS(=O)(=O)c1ccc(C(=O)N2CCN(Cc3ccc(F)cc3Cl)CC2)cc1.
What is the InChIKey of 4-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide?
The InChIKey is GYKIRCXNQLXLDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFN3O3S/c1-2-9-24-30(28,29)19-7-4-16(5-8-19)21(27)26-12-10-25(11-13-26)15-17-3-6-18(23)14-20(17)22/h2-8,14,24H,1,9-13,15H2.
What are the key properties of 4-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide?
4-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide has a molecular weight of 451.95 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide is sourced from PubChem (CID 34820558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).