N-methyl-N-[4-[2,2,2-trifluoro-1-hydroxy-1-(2H-tetrazol-5-yl)ethyl]phenyl]benzenesulfonamide

C16H14F3N5O3S — CID 70697168

IUPACN-methyl-N-[4-[2,2,2-trifluoro-1-hydroxy-1-(2H-tetrazol-5-yl)ethyl]phenyl]benzenesulfonamide
SMILESCN(c1ccc(C(O)(c2nn[nH]n2)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H14F3N5O3S/c1-24(28(26,27)13-5-3-2-4-6-13)12-9-7-11(8-10-12)15(25,16(17,18)19)14-20-22-23-21-14/h2-10,25H,1H3,(H,20,21,22,23)
InChIKeyPBNVATIVYNXFNX-UHFFFAOYSA-N
MW413.38 g/mol
LogP1.82
Rot. Bonds5

About N-methyl-N-[4-[2,2,2-trifluoro-1-hydroxy-1-(2H-tetrazol-5-yl)ethyl]phenyl]benzenesulfonamide

N-methyl-N-[4-[2,2,2-trifluoro-1-hydroxy-1-(2H-tetrazol-5-yl)ethyl]phenyl]benzenesulfonamide (PubChem CID 70697168) has the molecular formula C16H14F3N5O3S and a molecular weight of 413.38 g/mol. Its IUPAC name is N-methyl-N-[4-[2,2,2-trifluoro-1-hydroxy-1-(2H-tetrazol-5-yl)ethyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-N-[4-[2,2,2-trifluoro-1-hydroxy-1-(2H-tetrazol-5-yl)ethyl]phenyl]benzenesulfonamide
PubChem CID70697168
Molecular FormulaC16H14F3N5O3S
Molecular Weight413.38 g/mol
Exact Mass413.08
IUPAC NameN-methyl-N-[4-[2,2,2-trifluoro-1-hydroxy-1-(2H-tetrazol-5-yl)ethyl]phenyl]benzenesulfonamide
SMILESCN(c1ccc(C(O)(c2nn[nH]n2)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H14F3N5O3S/c1-24(28(26,27)13-5-3-2-4-6-13)12-9-7-11(8-10-12)15(25,16(17,18)19)14-20-22-23-21-14/h2-10,25H,1H3,(H,20,21,22,23)
InChIKeyPBNVATIVYNXFNX-UHFFFAOYSA-N
XLogP1.82
TPSA112.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.38
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-methyl-N-[4-[2,2,2-trifluoro-1-hydroxy-1-(2H-tetrazol-5-yl)ethyl]phenyl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

carbon dioxide;N-methyl-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 159596379
4-[benzenesulfonyl(methyl)amino]benzoic acid
CID 804306
N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-N-methylbenzenesulfonamide
CID 142017251
4-bromo-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methylbenzenesulfonamide
CID 20704088
N-propan-2-yl-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide
CID 12000645
N-[2-chloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methylbenzenesulfonamide
CID 20704115
N-(4-bromophenyl)-N-methylbenzenesulfonamide
CID 5171346
N-(2-methylpropyl)-N-[4-[2,2,2-trifluoro-1-hydroxy-1-(3-methylsulfonylphenyl)ethyl]phenyl]benzenesulfonamide
CID 71126465
N-(2-methylpropyl)-N-[4-[2,2,2-trifluoro-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzenesulfonamide
CID 89297581
N-methyl-N-[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]phenyl]benzenesulfonamide
CID 156903066
N,N-diphenylbenzenesulfonamide;N-methyl-N-phenylbenzenesulfonamide
CID 158565705
N-methyl-4-phenyl-N-(4-phenylphenyl)benzenesulfonamide
CID 141087488

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[4-[2,2,2-trifluoro-1-hydroxy-1-(2H-tetrazol-5-yl)ethyl]phenyl]benzenesulfonamide?
The IUPAC name of N-methyl-N-[4-[2,2,2-trifluoro-1-hydroxy-1-(2H-tetrazol-5-yl)ethyl]phenyl]benzenesulfonamide (CID 70697168) is N-methyl-N-[4-[2,2,2-trifluoro-1-hydroxy-1-(2H-tetrazol-5-yl)ethyl]phenyl]benzenesulfonamide.
What is the SMILES notation for N-methyl-N-[4-[2,2,2-trifluoro-1-hydroxy-1-(2H-tetrazol-5-yl)ethyl]phenyl]benzenesulfonamide?
The canonical SMILES for N-methyl-N-[4-[2,2,2-trifluoro-1-hydroxy-1-(2H-tetrazol-5-yl)ethyl]phenyl]benzenesulfonamide is CN(c1ccc(C(O)(c2nn[nH]n2)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-methyl-N-[4-[2,2,2-trifluoro-1-hydroxy-1-(2H-tetrazol-5-yl)ethyl]phenyl]benzenesulfonamide?
The InChIKey is PBNVATIVYNXFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N5O3S/c1-24(28(26,27)13-5-3-2-4-6-13)12-9-7-11(8-10-12)15(25,16(17,18)19)14-20-22-23-21-14/h2-10,25H,1H3,(H,20,21,22,23).
What are the key properties of N-methyl-N-[4-[2,2,2-trifluoro-1-hydroxy-1-(2H-tetrazol-5-yl)ethyl]phenyl]benzenesulfonamide?
N-methyl-N-[4-[2,2,2-trifluoro-1-hydroxy-1-(2H-tetrazol-5-yl)ethyl]phenyl]benzenesulfonamide has a molecular weight of 413.38 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[4-[2,2,2-trifluoro-1-hydroxy-1-(2H-tetrazol-5-yl)ethyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 70697168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).