3-fluoro-4-methoxy-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]benzenesulfonamide

C20H26FN3O3S — CID 16890284

IUPAC3-fluoro-4-methoxy-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCc2ccc(N3CCN(C)CC3)cc2)cc1F
InChIInChI=1S/C20H26FN3O3S/c1-23-11-13-24(14-12-23)17-5-3-16(4-6-17)9-10-22-28(25,26)18-7-8-20(27-2)19(21)15-18/h3-8,15,22H,9-14H2,1-2H3
InChIKeySUBSGKQYZVQEAM-UHFFFAOYSA-N
MW407.51 g/mol
LogP2.11
Rot. Bonds7

About 3-fluoro-4-methoxy-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]benzenesulfonamide

3-fluoro-4-methoxy-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]benzenesulfonamide (PubChem CID 16890284) has the molecular formula C20H26FN3O3S and a molecular weight of 407.51 g/mol. Its IUPAC name is 3-fluoro-4-methoxy-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-4-methoxy-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]benzenesulfonamide
PubChem CID16890284
Molecular FormulaC20H26FN3O3S
Molecular Weight407.51 g/mol
Exact Mass407.17
IUPAC Name3-fluoro-4-methoxy-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCc2ccc(N3CCN(C)CC3)cc2)cc1F
InChIInChI=1S/C20H26FN3O3S/c1-23-11-13-24(14-12-23)17-5-3-16(4-6-17)9-10-22-28(25,26)18-7-8-20(27-2)19(21)15-18/h3-8,15,22H,9-14H2,1-2H3
InChIKeySUBSGKQYZVQEAM-UHFFFAOYSA-N
XLogP2.11
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-4-methoxy-N-[3-(4-piperidin-1-ylphenyl)propyl]benzenesulfonamide
CID 16891167
4-fluoro-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]benzenesulfonamide
CID 16890263
3-chloro-4-methoxy-N-[3-[4-(4-methylpiperazin-1-yl)phenyl]propyl]benzenesulfonamide
CID 16890745
5-chloro-2-methoxy-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]benzenesulfonamide
CID 16890316
3,4-dimethoxy-N-[2-(4-morpholin-4-ylphenyl)ethyl]benzenesulfonamide
CID 16890585
4-ethoxy-3-fluoro-N-[2-(4-morpholin-4-ylphenyl)ethyl]benzenesulfonamide
CID 16890649
N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 16890289
N-[2-[4-(dimethylamino)phenyl]ethyl]-3-fluoro-4-methoxybenzenesulfonamide
CID 16890439
3-chloro-4-methoxy-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]benzenesulfonamide
CID 53278352
N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]-3-nitrobenzenesulfonamide
CID 16890287
3-fluoro-4-methoxy-N-[3-(4-methylphenyl)propyl]benzenesulfonamide
CID 92680028
4-chloro-N-[3-[4-(4-methylpiperazin-1-yl)phenyl]propyl]benzenesulfonamide
CID 16890704

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methoxy-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]benzenesulfonamide?
The IUPAC name of 3-fluoro-4-methoxy-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]benzenesulfonamide (CID 16890284) is 3-fluoro-4-methoxy-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]benzenesulfonamide.
What is the SMILES notation for 3-fluoro-4-methoxy-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]benzenesulfonamide?
The canonical SMILES for 3-fluoro-4-methoxy-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]benzenesulfonamide is COc1ccc(S(=O)(=O)NCCc2ccc(N3CCN(C)CC3)cc2)cc1F.
What is the InChIKey of 3-fluoro-4-methoxy-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]benzenesulfonamide?
The InChIKey is SUBSGKQYZVQEAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3O3S/c1-23-11-13-24(14-12-23)17-5-3-16(4-6-17)9-10-22-28(25,26)18-7-8-20(27-2)19(21)15-18/h3-8,15,22H,9-14H2,1-2H3.
What are the key properties of 3-fluoro-4-methoxy-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]benzenesulfonamide?
3-fluoro-4-methoxy-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]benzenesulfonamide has a molecular weight of 407.51 g/mol, XLogP of 2.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methoxy-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]benzenesulfonamide is sourced from PubChem (CID 16890284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).