4-chloro-2-fluoro-N-[[4-(4-prop-2-enoylpiperazin-1-yl)phenyl]methyl]benzenesulfonamide

C20H21ClFN3O3S — CID 172887258

IUPAC4-chloro-2-fluoro-N-[[4-(4-prop-2-enoylpiperazin-1-yl)phenyl]methyl]benzenesulfonamide
SMILESC=CC(=O)N1CCN(c2ccc(CNS(=O)(=O)c3ccc(Cl)cc3F)cc2)CC1
InChIInChI=1S/C20H21ClFN3O3S/c1-2-20(26)25-11-9-24(10-12-25)17-6-3-15(4-7-17)14-23-29(27,28)19-8-5-16(21)13-18(19)22/h2-8,13,23H,1,9-12,14H2
InChIKeyMAHCTMAPCLKNKH-UHFFFAOYSA-N
MW437.92 g/mol
LogP2.79
Rot. Bonds6

About 4-chloro-2-fluoro-N-[[4-(4-prop-2-enoylpiperazin-1-yl)phenyl]methyl]benzenesulfonamide

4-chloro-2-fluoro-N-[[4-(4-prop-2-enoylpiperazin-1-yl)phenyl]methyl]benzenesulfonamide (PubChem CID 172887258) has the molecular formula C20H21ClFN3O3S and a molecular weight of 437.92 g/mol. Its IUPAC name is 4-chloro-2-fluoro-N-[[4-(4-prop-2-enoylpiperazin-1-yl)phenyl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-2-fluoro-N-[[4-(4-prop-2-enoylpiperazin-1-yl)phenyl]methyl]benzenesulfonamide
PubChem CID172887258
Molecular FormulaC20H21ClFN3O3S
Molecular Weight437.92 g/mol
Exact Mass437.10
IUPAC Name4-chloro-2-fluoro-N-[[4-(4-prop-2-enoylpiperazin-1-yl)phenyl]methyl]benzenesulfonamide
SMILESC=CC(=O)N1CCN(c2ccc(CNS(=O)(=O)c3ccc(Cl)cc3F)cc2)CC1
InChIInChI=1S/C20H21ClFN3O3S/c1-2-20(26)25-11-9-24(10-12-25)17-6-3-15(4-7-17)14-23-29(27,28)19-8-5-16(21)13-18(19)22/h2-8,13,23H,1,9-12,14H2
InChIKeyMAHCTMAPCLKNKH-UHFFFAOYSA-N
XLogP2.79
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.92
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(aminomethyl)phenyl]methyl]-4-chloro-2-fluorobenzenesulfonamide
CID 81094378
4-chloro-2-fluoro-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 26948090
[4-[[(4-chloro-2-fluorophenyl)sulfonylamino]methyl]phenyl]methyl-dimethylazanium
CID 9191387
2,5-dichloro-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 1006558
2-[(4-chlorophenyl)methylamino]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 108998099
4-chloro-2-fluoro-N-(2-hydroxy-3-methylbutyl)benzenesulfonamide
CID 115755068
1-[4-[4-(2-chloro-5-hydroxyphenyl)phenyl]piperazin-1-yl]prop-2-en-1-one
CID 118982365
4-chloro-2-fluoro-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 26947494
2-fluoro-5-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-N-prop-2-enylbenzenesulfonamide
CID 55919329
4-chloro-2-fluoro-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 114616583
2,5-dichloro-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]benzenesulfonamide
CID 132664382
2-chloro-4-fluoro-N-[4-(4-prop-2-enoylpiperazin-1-yl)phenyl]benzamide
CID 172888663

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-fluoro-N-[[4-(4-prop-2-enoylpiperazin-1-yl)phenyl]methyl]benzenesulfonamide?
The IUPAC name of 4-chloro-2-fluoro-N-[[4-(4-prop-2-enoylpiperazin-1-yl)phenyl]methyl]benzenesulfonamide (CID 172887258) is 4-chloro-2-fluoro-N-[[4-(4-prop-2-enoylpiperazin-1-yl)phenyl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-2-fluoro-N-[[4-(4-prop-2-enoylpiperazin-1-yl)phenyl]methyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-2-fluoro-N-[[4-(4-prop-2-enoylpiperazin-1-yl)phenyl]methyl]benzenesulfonamide is C=CC(=O)N1CCN(c2ccc(CNS(=O)(=O)c3ccc(Cl)cc3F)cc2)CC1.
What is the InChIKey of 4-chloro-2-fluoro-N-[[4-(4-prop-2-enoylpiperazin-1-yl)phenyl]methyl]benzenesulfonamide?
The InChIKey is MAHCTMAPCLKNKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFN3O3S/c1-2-20(26)25-11-9-24(10-12-25)17-6-3-15(4-7-17)14-23-29(27,28)19-8-5-16(21)13-18(19)22/h2-8,13,23H,1,9-12,14H2.
What are the key properties of 4-chloro-2-fluoro-N-[[4-(4-prop-2-enoylpiperazin-1-yl)phenyl]methyl]benzenesulfonamide?
4-chloro-2-fluoro-N-[[4-(4-prop-2-enoylpiperazin-1-yl)phenyl]methyl]benzenesulfonamide has a molecular weight of 437.92 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-fluoro-N-[[4-(4-prop-2-enoylpiperazin-1-yl)phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 172887258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).