N-(1,3-benzodioxol-5-yl)-4-fluoro-N-[(1R)-1-(4-fluorophenyl)ethyl]benzenesulfonamide

C21H17F2NO4S — CID 93207027

IUPACN-(1,3-benzodioxol-5-yl)-4-fluoro-N-[(1R)-1-(4-fluorophenyl)ethyl]benzenesulfonamide
SMILESC[C@H](c1ccc(F)cc1)N(c1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C21H17F2NO4S/c1-14(15-2-4-16(22)5-3-15)24(18-8-11-20-21(12-18)28-13-27-20)29(25,26)19-9-6-17(23)7-10-19/h2-12,14H,13H2,1H3/t14-/m1/s1
InChIKeyIPSMJLDNEHILOC-CQSZACIVSA-N
MW417.43 g/mol
LogP4.65
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-4-fluoro-N-[(1R)-1-(4-fluorophenyl)ethyl]benzenesulfonamide

N-(1,3-benzodioxol-5-yl)-4-fluoro-N-[(1R)-1-(4-fluorophenyl)ethyl]benzenesulfonamide (PubChem CID 93207027) has the molecular formula C21H17F2NO4S and a molecular weight of 417.43 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-4-fluoro-N-[(1R)-1-(4-fluorophenyl)ethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-4-fluoro-N-[(1R)-1-(4-fluorophenyl)ethyl]benzenesulfonamide
PubChem CID93207027
Molecular FormulaC21H17F2NO4S
Molecular Weight417.43 g/mol
Exact Mass417.08
IUPAC NameN-(1,3-benzodioxol-5-yl)-4-fluoro-N-[(1R)-1-(4-fluorophenyl)ethyl]benzenesulfonamide
SMILESC[C@H](c1ccc(F)cc1)N(c1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C21H17F2NO4S/c1-14(15-2-4-16(22)5-3-15)24(18-8-11-20-21(12-18)28-13-27-20)29(25,26)19-9-6-17(23)7-10-19/h2-12,14H,13H2,1H3/t14-/m1/s1
InChIKeyIPSMJLDNEHILOC-CQSZACIVSA-N
XLogP4.65
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzodioxol-5-yl)-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-methoxybenzenesulfonamide
CID 93207500
4-fluoro-N-[1-(4-fluorophenyl)ethyl]-N-(4-methoxyphenyl)benzenesulfonamide
CID 46022049
N-(3,4-dimethoxyphenyl)-N-[1-(3,4-dimethoxyphenyl)ethyl]-4-fluorobenzenesulfonamide
CID 46022076
4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-propan-2-ylbenzenesulfonamide
CID 163183646
4-fluoro-N-[(1S)-1-(4-methoxyphenyl)ethyl]-N-(4-methylphenyl)benzenesulfonamide
CID 93207194
N-(1,3-benzodioxol-5-yl)-5-chloro-N-[1-(3,4-dimethoxyphenyl)ethyl]-2-fluorobenzenesulfonamide
CID 42841994
methyl 2-[1,3-benzodioxol-5-yl-(4-fluorophenyl)sulfonylamino]acetate
CID 100503125
ethyl 2-[1,3-benzodioxol-5-yl-(4-fluorophenyl)sulfonylamino]acetate
CID 100503153
4-fluoro-N-[(1R)-1-(3-methylphenyl)ethyl]-N-phenylbenzenesulfonamide
CID 93207092
2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 46772235
4-fluoro-N-(3-fluoro-4-methylphenyl)-N-[(1S)-1-(3-methoxyphenyl)ethyl]benzenesulfonamide
CID 93179197
N-(1,3-benzodioxol-5-yl)-4-chloro-N-methylbenzenesulfonamide
CID 95969443

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-4-fluoro-N-[(1R)-1-(4-fluorophenyl)ethyl]benzenesulfonamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-4-fluoro-N-[(1R)-1-(4-fluorophenyl)ethyl]benzenesulfonamide (CID 93207027) is N-(1,3-benzodioxol-5-yl)-4-fluoro-N-[(1R)-1-(4-fluorophenyl)ethyl]benzenesulfonamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-4-fluoro-N-[(1R)-1-(4-fluorophenyl)ethyl]benzenesulfonamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-4-fluoro-N-[(1R)-1-(4-fluorophenyl)ethyl]benzenesulfonamide is C[C@H](c1ccc(F)cc1)N(c1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-4-fluoro-N-[(1R)-1-(4-fluorophenyl)ethyl]benzenesulfonamide?
The InChIKey is IPSMJLDNEHILOC-CQSZACIVSA-N. The full InChI is InChI=1S/C21H17F2NO4S/c1-14(15-2-4-16(22)5-3-15)24(18-8-11-20-21(12-18)28-13-27-20)29(25,26)19-9-6-17(23)7-10-19/h2-12,14H,13H2,1H3/t14-/m1/s1.
What are the key properties of N-(1,3-benzodioxol-5-yl)-4-fluoro-N-[(1R)-1-(4-fluorophenyl)ethyl]benzenesulfonamide?
N-(1,3-benzodioxol-5-yl)-4-fluoro-N-[(1R)-1-(4-fluorophenyl)ethyl]benzenesulfonamide has a molecular weight of 417.43 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-4-fluoro-N-[(1R)-1-(4-fluorophenyl)ethyl]benzenesulfonamide is sourced from PubChem (CID 93207027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).