4-fluoro-N-[3-[4-[methyl(oxolan-3-yl)amino]piperidin-1-yl]phenyl]benzenesulfonamide

C22H28FN3O3S — CID 45213946

IUPAC4-fluoro-N-[3-[4-[methyl(oxolan-3-yl)amino]piperidin-1-yl]phenyl]benzenesulfonamide
SMILESCN(C1CCN(c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2)CC1)C1CCOC1
InChIInChI=1S/C22H28FN3O3S/c1-25(21-11-14-29-16-21)19-9-12-26(13-10-19)20-4-2-3-18(15-20)24-30(27,28)22-7-5-17(23)6-8-22/h2-8,15,19,21,24H,9-14,16H2,1H3
InChIKeyOPWZMBSXVMVMJD-UHFFFAOYSA-N
MW433.55 g/mol
LogP3.32
Rot. Bonds6

About 4-fluoro-N-[3-[4-[methyl(oxolan-3-yl)amino]piperidin-1-yl]phenyl]benzenesulfonamide

4-fluoro-N-[3-[4-[methyl(oxolan-3-yl)amino]piperidin-1-yl]phenyl]benzenesulfonamide (PubChem CID 45213946) has the molecular formula C22H28FN3O3S and a molecular weight of 433.55 g/mol. Its IUPAC name is 4-fluoro-N-[3-[4-[methyl(oxolan-3-yl)amino]piperidin-1-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[3-[4-[methyl(oxolan-3-yl)amino]piperidin-1-yl]phenyl]benzenesulfonamide
PubChem CID45213946
Molecular FormulaC22H28FN3O3S
Molecular Weight433.55 g/mol
Exact Mass433.18
IUPAC Name4-fluoro-N-[3-[4-[methyl(oxolan-3-yl)amino]piperidin-1-yl]phenyl]benzenesulfonamide
SMILESCN(C1CCN(c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2)CC1)C1CCOC1
InChIInChI=1S/C22H28FN3O3S/c1-25(21-11-14-29-16-21)19-9-12-26(13-10-19)20-4-2-3-18(15-20)24-30(27,28)22-7-5-17(23)6-8-22/h2-8,15,19,21,24H,9-14,16H2,1H3
InChIKeyOPWZMBSXVMVMJD-UHFFFAOYSA-N
XLogP3.32
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_H(6)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[3-[4-[methyl(oxolan-3-yl)amino]piperidin-1-yl]phenyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[3-[4-[methyl(oxolan-3-yl)amino]piperidin-1-yl]phenyl]benzenesulfonamide (CID 45213946) is 4-fluoro-N-[3-[4-[methyl(oxolan-3-yl)amino]piperidin-1-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[3-[4-[methyl(oxolan-3-yl)amino]piperidin-1-yl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[3-[4-[methyl(oxolan-3-yl)amino]piperidin-1-yl]phenyl]benzenesulfonamide is CN(C1CCN(c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2)CC1)C1CCOC1.
What is the InChIKey of 4-fluoro-N-[3-[4-[methyl(oxolan-3-yl)amino]piperidin-1-yl]phenyl]benzenesulfonamide?
The InChIKey is OPWZMBSXVMVMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O3S/c1-25(21-11-14-29-16-21)19-9-12-26(13-10-19)20-4-2-3-18(15-20)24-30(27,28)22-7-5-17(23)6-8-22/h2-8,15,19,21,24H,9-14,16H2,1H3.
What are the key properties of 4-fluoro-N-[3-[4-[methyl(oxolan-3-yl)amino]piperidin-1-yl]phenyl]benzenesulfonamide?
4-fluoro-N-[3-[4-[methyl(oxolan-3-yl)amino]piperidin-1-yl]phenyl]benzenesulfonamide has a molecular weight of 433.55 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[3-[4-[methyl(oxolan-3-yl)amino]piperidin-1-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 45213946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).