4-fluoro-N-[4-[4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carbonyl]phenyl]benzenesulfonamide

C20H21F4N3O3S — CID 55644415

IUPAC4-fluoro-N-[4-[4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carbonyl]phenyl]benzenesulfonamide
SMILESO=C(c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)N1CCCN(CC(F)(F)F)CC1
InChIInChI=1S/C20H21F4N3O3S/c21-16-4-8-18(9-5-16)31(29,30)25-17-6-2-15(3-7-17)19(28)27-11-1-10-26(12-13-27)14-20(22,23)24/h2-9,25H,1,10-14H2
InChIKeyQJKGYVDRQHALPZ-UHFFFAOYSA-N
MW459.47 g/mol
LogP3.34
Rot. Bonds5

About 4-fluoro-N-[4-[4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carbonyl]phenyl]benzenesulfonamide

4-fluoro-N-[4-[4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carbonyl]phenyl]benzenesulfonamide (PubChem CID 55644415) has the molecular formula C20H21F4N3O3S and a molecular weight of 459.47 g/mol. Its IUPAC name is 4-fluoro-N-[4-[4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carbonyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[4-[4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carbonyl]phenyl]benzenesulfonamide
PubChem CID55644415
Molecular FormulaC20H21F4N3O3S
Molecular Weight459.47 g/mol
Exact Mass459.12
IUPAC Name4-fluoro-N-[4-[4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carbonyl]phenyl]benzenesulfonamide
SMILESO=C(c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)N1CCCN(CC(F)(F)F)CC1
InChIInChI=1S/C20H21F4N3O3S/c21-16-4-8-18(9-5-16)31(29,30)25-17-6-2-15(3-7-17)19(28)27-11-1-10-26(12-13-27)14-20(22,23)24/h2-9,25H,1,10-14H2
InChIKeyQJKGYVDRQHALPZ-UHFFFAOYSA-N
XLogP3.34
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.47
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-N-[4-[4-(2-methylpropyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide
CID 134014869
4-(1,4-diazepane-1-carbonyl)-N-(4-fluorophenyl)benzenesulfonamide
CID 119414701
4-fluoro-N-[4-(4-hydroxypiperidine-1-carbonyl)phenyl]benzenesulfonamide
CID 78802442
tert-butyl 4-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]piperazine-1-carboxylate
CID 41470918
N-methyl-N-propan-2-yl-4-[4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide
CID 55685299
N-[4-(4-aminopiperidine-1-carbonyl)phenyl]-4-fluorobenzenesulfonamide
CID 119374441
4-fluoro-N-[4-(4-methylpiperidine-1-carbonyl)phenyl]benzenesulfonamide
CID 17492250
N-(4-fluorophenyl)-4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide
CID 55956951
N-(4-fluorophenyl)-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)benzenesulfonamide
CID 56544473
4-[(4-fluorophenyl)sulfamoyl]benzoic acid
CID 2345459
4-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]-N-(4-fluorophenyl)benzenesulfonamide
CID 25497663
N-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-4-methylbenzenesulfonamide
CID 2988153

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[4-[4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carbonyl]phenyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[4-[4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carbonyl]phenyl]benzenesulfonamide (CID 55644415) is 4-fluoro-N-[4-[4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carbonyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[4-[4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carbonyl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[4-[4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carbonyl]phenyl]benzenesulfonamide is O=C(c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)N1CCCN(CC(F)(F)F)CC1.
What is the InChIKey of 4-fluoro-N-[4-[4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carbonyl]phenyl]benzenesulfonamide?
The InChIKey is QJKGYVDRQHALPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F4N3O3S/c21-16-4-8-18(9-5-16)31(29,30)25-17-6-2-15(3-7-17)19(28)27-11-1-10-26(12-13-27)14-20(22,23)24/h2-9,25H,1,10-14H2.
What are the key properties of 4-fluoro-N-[4-[4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carbonyl]phenyl]benzenesulfonamide?
4-fluoro-N-[4-[4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carbonyl]phenyl]benzenesulfonamide has a molecular weight of 459.47 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[4-[4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carbonyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 55644415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).