5-fluoro-2-methyl-N-[3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]phenyl]benzenesulfonamide

C25H34FN3O2S — CID 44526703

IUPAC5-fluoro-2-methyl-N-[3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]phenyl]benzenesulfonamide
SMILESCc1ccc(F)cc1S(=O)(=O)Nc1cccc(CCN2CCC(N3CCCCC3)CC2)c1
InChIInChI=1S/C25H34FN3O2S/c1-20-8-9-22(26)19-25(20)32(30,31)27-23-7-5-6-21(18-23)10-15-28-16-11-24(12-17-28)29-13-3-2-4-14-29/h5-9,18-19,24,27H,2-4,10-17H2,1H3
InChIKeyMNEBZNQCRKVFDV-UHFFFAOYSA-N
MW459.63 g/mol
LogP4.43
Rot. Bonds7

About 5-fluoro-2-methyl-N-[3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]phenyl]benzenesulfonamide

5-fluoro-2-methyl-N-[3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]phenyl]benzenesulfonamide (PubChem CID 44526703) has the molecular formula C25H34FN3O2S and a molecular weight of 459.63 g/mol. Its IUPAC name is 5-fluoro-2-methyl-N-[3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name5-fluoro-2-methyl-N-[3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]phenyl]benzenesulfonamide
PubChem CID44526703
Molecular FormulaC25H34FN3O2S
Molecular Weight459.63 g/mol
Exact Mass459.24
IUPAC Name5-fluoro-2-methyl-N-[3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]phenyl]benzenesulfonamide
SMILESCc1ccc(F)cc1S(=O)(=O)Nc1cccc(CCN2CCC(N3CCCCC3)CC2)c1
InChIInChI=1S/C25H34FN3O2S/c1-20-8-9-22(26)19-25(20)32(30,31)27-23-7-5-6-21(18-23)10-15-28-16-11-24(12-17-28)29-13-3-2-4-14-29/h5-9,18-19,24,27H,2-4,10-17H2,1H3
InChIKeyMNEBZNQCRKVFDV-UHFFFAOYSA-N
XLogP4.43
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.63
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-methyl-N-[3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]phenyl]benzenesulfonamide?
The IUPAC name of 5-fluoro-2-methyl-N-[3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]phenyl]benzenesulfonamide (CID 44526703) is 5-fluoro-2-methyl-N-[3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 5-fluoro-2-methyl-N-[3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]phenyl]benzenesulfonamide?
The canonical SMILES for 5-fluoro-2-methyl-N-[3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]phenyl]benzenesulfonamide is Cc1ccc(F)cc1S(=O)(=O)Nc1cccc(CCN2CCC(N3CCCCC3)CC2)c1.
What is the InChIKey of 5-fluoro-2-methyl-N-[3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]phenyl]benzenesulfonamide?
The InChIKey is MNEBZNQCRKVFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34FN3O2S/c1-20-8-9-22(26)19-25(20)32(30,31)27-23-7-5-6-21(18-23)10-15-28-16-11-24(12-17-28)29-13-3-2-4-14-29/h5-9,18-19,24,27H,2-4,10-17H2,1H3.
What are the key properties of 5-fluoro-2-methyl-N-[3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]phenyl]benzenesulfonamide?
5-fluoro-2-methyl-N-[3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]phenyl]benzenesulfonamide has a molecular weight of 459.63 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-methyl-N-[3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 44526703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).