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

C21H26FN3O3S — CID 45247645

IUPAC4-fluoro-N-[3-[4-(oxolan-3-ylamino)piperidin-1-yl]phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1cccc(N2CCC(NC3CCOC3)CC2)c1)c1ccc(F)cc1
InChIInChI=1S/C21H26FN3O3S/c22-16-4-6-21(7-5-16)29(26,27)24-18-2-1-3-20(14-18)25-11-8-17(9-12-25)23-19-10-13-28-15-19/h1-7,14,17,19,23-24H,8-13,15H2
InChIKeyKKQUKLSAHDEEDK-UHFFFAOYSA-N
MW419.52 g/mol
LogP2.97
Rot. Bonds6

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

4-fluoro-N-[3-[4-(oxolan-3-ylamino)piperidin-1-yl]phenyl]benzenesulfonamide (PubChem CID 45247645) has the molecular formula C21H26FN3O3S and a molecular weight of 419.52 g/mol. Its IUPAC name is 4-fluoro-N-[3-[4-(oxolan-3-ylamino)piperidin-1-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[3-[4-(oxolan-3-ylamino)piperidin-1-yl]phenyl]benzenesulfonamide
PubChem CID45247645
Molecular FormulaC21H26FN3O3S
Molecular Weight419.52 g/mol
Exact Mass419.17
IUPAC Name4-fluoro-N-[3-[4-(oxolan-3-ylamino)piperidin-1-yl]phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1cccc(N2CCC(NC3CCOC3)CC2)c1)c1ccc(F)cc1
InChIInChI=1S/C21H26FN3O3S/c22-16-4-6-21(7-5-16)29(26,27)24-18-2-1-3-20(14-18)25-11-8-17(9-12-25)23-19-10-13-28-15-19/h1-7,14,17,19,23-24H,8-13,15H2
InChIKeyKKQUKLSAHDEEDK-UHFFFAOYSA-N
XLogP2.97
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]piperidin-1-yl]phenyl]-4-fluorobenzenesulfonamide
CID 42276702
N-[3-[4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]piperidin-1-yl]phenyl]-4-fluorobenzenesulfonamide
CID 42276700
3-chloro-4-fluoro-N-(3-morpholin-4-ylphenyl)benzenesulfonamide
CID 55891189
N-(3-piperazin-1-ylphenyl)benzenesulfonamide
CID 11849196
4-(cyclopropanecarbonyl)-N-(3-piperidin-1-ylphenyl)benzenesulfonamide
CID 110426248
N-(3-pyrrolidin-1-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110361647
3-chloro-N-(3-morpholin-4-ylphenyl)benzenesulfonamide
CID 55891569
6-chloro-N-(3-morpholin-4-ylphenyl)pyridine-3-sulfonamide
CID 110423235
2-[(4-fluorophenyl)sulfonylamino]-N-(3-pyrrolidin-1-ylphenyl)benzamide
CID 55815022
4-methoxy-3-methyl-N-(3-morpholin-4-ylphenyl)benzenesulfonamide
CID 110362395
N-[3-(4-methylsulfonylpiperazin-1-yl)phenyl]benzenesulfonamide
CID 110362881
4-fluoro-N-[3-[3-[(4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzenesulfonamide
CID 46070914

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[3-[4-(oxolan-3-ylamino)piperidin-1-yl]phenyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[3-[4-(oxolan-3-ylamino)piperidin-1-yl]phenyl]benzenesulfonamide (CID 45247645) is 4-fluoro-N-[3-[4-(oxolan-3-ylamino)piperidin-1-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[3-[4-(oxolan-3-ylamino)piperidin-1-yl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[3-[4-(oxolan-3-ylamino)piperidin-1-yl]phenyl]benzenesulfonamide is O=S(=O)(Nc1cccc(N2CCC(NC3CCOC3)CC2)c1)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[3-[4-(oxolan-3-ylamino)piperidin-1-yl]phenyl]benzenesulfonamide?
The InChIKey is KKQUKLSAHDEEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O3S/c22-16-4-6-21(7-5-16)29(26,27)24-18-2-1-3-20(14-18)25-11-8-17(9-12-25)23-19-10-13-28-15-19/h1-7,14,17,19,23-24H,8-13,15H2.
What are the key properties of 4-fluoro-N-[3-[4-(oxolan-3-ylamino)piperidin-1-yl]phenyl]benzenesulfonamide?
4-fluoro-N-[3-[4-(oxolan-3-ylamino)piperidin-1-yl]phenyl]benzenesulfonamide has a molecular weight of 419.52 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[3-[4-(oxolan-3-ylamino)piperidin-1-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 45247645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).