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

C18H21ClFN3O2S — CID 2738595

IUPAC2-chloro-4-fluoro-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]benzenesulfonamide
SMILESCN1CCN(c2ccc(CNS(=O)(=O)c3ccc(F)cc3Cl)cc2)CC1
InChIInChI=1S/C18H21ClFN3O2S/c1-22-8-10-23(11-9-22)16-5-2-14(3-6-16)13-21-26(24,25)18-7-4-15(20)12-17(18)19/h2-7,12,21H,8-11,13H2,1H3
InChIKeyYTSSIZTZUWIYCL-UHFFFAOYSA-N
MW397.90 g/mol
LogP2.71
Rot. Bonds5

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

2-chloro-4-fluoro-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]benzenesulfonamide (PubChem CID 2738595) has the molecular formula C18H21ClFN3O2S and a molecular weight of 397.90 g/mol. Its IUPAC name is 2-chloro-4-fluoro-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-4-fluoro-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]benzenesulfonamide
PubChem CID2738595
Molecular FormulaC18H21ClFN3O2S
Molecular Weight397.90 g/mol
Exact Mass397.10
IUPAC Name2-chloro-4-fluoro-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]benzenesulfonamide
SMILESCN1CCN(c2ccc(CNS(=O)(=O)c3ccc(F)cc3Cl)cc2)CC1
InChIInChI=1S/C18H21ClFN3O2S/c1-22-8-10-23(11-9-22)16-5-2-14(3-6-16)13-21-26(24,25)18-7-4-15(20)12-17(18)19/h2-7,12,21H,8-11,13H2,1H3
InChIKeyYTSSIZTZUWIYCL-UHFFFAOYSA-N
XLogP2.71
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.90
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]benzenesulfonamide?
The IUPAC name of 2-chloro-4-fluoro-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]benzenesulfonamide (CID 2738595) is 2-chloro-4-fluoro-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-4-fluoro-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]benzenesulfonamide?
The canonical SMILES for 2-chloro-4-fluoro-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]benzenesulfonamide is CN1CCN(c2ccc(CNS(=O)(=O)c3ccc(F)cc3Cl)cc2)CC1.
What is the InChIKey of 2-chloro-4-fluoro-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]benzenesulfonamide?
The InChIKey is YTSSIZTZUWIYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClFN3O2S/c1-22-8-10-23(11-9-22)16-5-2-14(3-6-16)13-21-26(24,25)18-7-4-15(20)12-17(18)19/h2-7,12,21H,8-11,13H2,1H3.
What are the key properties of 2-chloro-4-fluoro-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]benzenesulfonamide?
2-chloro-4-fluoro-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]benzenesulfonamide has a molecular weight of 397.90 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 2738595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).