4-fluoro-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-methylbenzenesulfonamide

C20H25F2N3O2S — CID 18578236

IUPAC4-fluoro-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCC(c2ccc(F)cc2)N2CCN(C)CC2)ccc1F
InChIInChI=1S/C20H25F2N3O2S/c1-15-13-18(7-8-19(15)22)28(26,27)23-14-20(16-3-5-17(21)6-4-16)25-11-9-24(2)10-12-25/h3-8,13,20,23H,9-12,14H2,1-2H3
InChIKeyKLXXNIUHCZKAEW-UHFFFAOYSA-N
MW409.50 g/mol
LogP2.54
Rot. Bonds6

About 4-fluoro-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-methylbenzenesulfonamide

4-fluoro-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-methylbenzenesulfonamide (PubChem CID 18578236) has the molecular formula C20H25F2N3O2S and a molecular weight of 409.50 g/mol. Its IUPAC name is 4-fluoro-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-methylbenzenesulfonamide
PubChem CID18578236
Molecular FormulaC20H25F2N3O2S
Molecular Weight409.50 g/mol
Exact Mass409.16
IUPAC Name4-fluoro-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCC(c2ccc(F)cc2)N2CCN(C)CC2)ccc1F
InChIInChI=1S/C20H25F2N3O2S/c1-15-13-18(7-8-19(15)22)28(26,27)23-14-20(16-3-5-17(21)6-4-16)25-11-9-24(2)10-12-25/h3-8,13,20,23H,9-12,14H2,1-2H3
InChIKeyKLXXNIUHCZKAEW-UHFFFAOYSA-N
XLogP2.54
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.50
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

CID 711024
CID 711024
CID 49862577
CID 49862577
CID 49862627
CID 49862627
CID 49862689
CID 49862689
CID 583321
CID 583321
CID 764400
CID 764400
CID 1131737
CID 1131737
CID 4794396
CID 4794396
CID 11674602
CID 11674602
CID 44296728
CID 44296728
CID 52938474
CID 52938474
CID 779504
CID 779504

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-methylbenzenesulfonamide?
The IUPAC name of 4-fluoro-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-methylbenzenesulfonamide (CID 18578236) is 4-fluoro-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-methylbenzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-methylbenzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-methylbenzenesulfonamide is Cc1cc(S(=O)(=O)NCC(c2ccc(F)cc2)N2CCN(C)CC2)ccc1F.
What is the InChIKey of 4-fluoro-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-methylbenzenesulfonamide?
The InChIKey is KLXXNIUHCZKAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2N3O2S/c1-15-13-18(7-8-19(15)22)28(26,27)23-14-20(16-3-5-17(21)6-4-16)25-11-9-24(2)10-12-25/h3-8,13,20,23H,9-12,14H2,1-2H3.
What are the key properties of 4-fluoro-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-methylbenzenesulfonamide?
4-fluoro-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-methylbenzenesulfonamide has a molecular weight of 409.50 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-methylbenzenesulfonamide is sourced from PubChem (CID 18578236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).