N,N-diethyl-2-methyl-5-[[3-(trifluoromethoxy)phenyl]sulfonylamino]benzenesulfonamide

C18H21F3N2O5S2 — CID 31692130

IUPACN,N-diethyl-2-methyl-5-[[3-(trifluoromethoxy)phenyl]sulfonylamino]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cc(NS(=O)(=O)c2cccc(OC(F)(F)F)c2)ccc1C
InChIInChI=1S/C18H21F3N2O5S2/c1-4-23(5-2)30(26,27)17-11-14(10-9-13(17)3)22-29(24,25)16-8-6-7-15(12-16)28-18(19,20)21/h6-12,22H,4-5H2,1-3H3
InChIKeyMAAAEGOKMSNFBR-UHFFFAOYSA-N
MW466.50 g/mol
LogP3.72
Rot. Bonds8

About N,N-diethyl-2-methyl-5-[[3-(trifluoromethoxy)phenyl]sulfonylamino]benzenesulfonamide

N,N-diethyl-2-methyl-5-[[3-(trifluoromethoxy)phenyl]sulfonylamino]benzenesulfonamide (PubChem CID 31692130) has the molecular formula C18H21F3N2O5S2 and a molecular weight of 466.50 g/mol. Its IUPAC name is N,N-diethyl-2-methyl-5-[[3-(trifluoromethoxy)phenyl]sulfonylamino]benzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-2-methyl-5-[[3-(trifluoromethoxy)phenyl]sulfonylamino]benzenesulfonamide
PubChem CID31692130
Molecular FormulaC18H21F3N2O5S2
Molecular Weight466.50 g/mol
Exact Mass466.08
IUPAC NameN,N-diethyl-2-methyl-5-[[3-(trifluoromethoxy)phenyl]sulfonylamino]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cc(NS(=O)(=O)c2cccc(OC(F)(F)F)c2)ccc1C
InChIInChI=1S/C18H21F3N2O5S2/c1-4-23(5-2)30(26,27)17-11-14(10-9-13(17)3)22-29(24,25)16-8-6-7-15(12-16)28-18(19,20)21/h6-12,22H,4-5H2,1-3H3
InChIKeyMAAAEGOKMSNFBR-UHFFFAOYSA-N
XLogP3.72
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.50
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[3-(diethylsulfamoyl)-4-methylphenyl]sulfamoyl]benzoic acid
CID 3917866
5-[(4-ethoxyphenyl)sulfonylamino]-N,N-diethyl-2-methylbenzenesulfonamide
CID 35748604
N-(2,5-dimethylphenyl)-3-(trifluoromethoxy)benzenesulfonamide
CID 31669223
N-(4-methylsulfonylphenyl)-3-(trifluoromethoxy)benzenesulfonamide
CID 24662483
2,2-dimethyl-N-[3-[[3-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]propanamide
CID 24662948
N-[4-[(4-fluorophenyl)sulfonylamino]phenyl]-3-(trifluoromethoxy)benzenesulfonamide
CID 24662739
N-ethyl-3-(trifluoromethoxy)benzenesulfonamide
CID 43243258
N-(3-acetylphenyl)-3-(trifluoromethoxy)benzenesulfonamide
CID 31688238
N-(3-ethynylphenyl)-3-(trifluoromethoxy)benzenesulfonamide
CID 31783498
2-methoxy-N-[3-[[3-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]acetamide
CID 35546488
5-[(4-chloro-3-nitrophenyl)sulfonylamino]-N,N-diethyl-2-methylbenzenesulfonamide
CID 26970860
N-[3-(diethylsulfamoyl)-4-methylphenyl]-3-(difluoromethoxy)benzamide
CID 26521263

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-methyl-5-[[3-(trifluoromethoxy)phenyl]sulfonylamino]benzenesulfonamide?
The IUPAC name of N,N-diethyl-2-methyl-5-[[3-(trifluoromethoxy)phenyl]sulfonylamino]benzenesulfonamide (CID 31692130) is N,N-diethyl-2-methyl-5-[[3-(trifluoromethoxy)phenyl]sulfonylamino]benzenesulfonamide.
What is the SMILES notation for N,N-diethyl-2-methyl-5-[[3-(trifluoromethoxy)phenyl]sulfonylamino]benzenesulfonamide?
The canonical SMILES for N,N-diethyl-2-methyl-5-[[3-(trifluoromethoxy)phenyl]sulfonylamino]benzenesulfonamide is CCN(CC)S(=O)(=O)c1cc(NS(=O)(=O)c2cccc(OC(F)(F)F)c2)ccc1C.
What is the InChIKey of N,N-diethyl-2-methyl-5-[[3-(trifluoromethoxy)phenyl]sulfonylamino]benzenesulfonamide?
The InChIKey is MAAAEGOKMSNFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N2O5S2/c1-4-23(5-2)30(26,27)17-11-14(10-9-13(17)3)22-29(24,25)16-8-6-7-15(12-16)28-18(19,20)21/h6-12,22H,4-5H2,1-3H3.
What are the key properties of N,N-diethyl-2-methyl-5-[[3-(trifluoromethoxy)phenyl]sulfonylamino]benzenesulfonamide?
N,N-diethyl-2-methyl-5-[[3-(trifluoromethoxy)phenyl]sulfonylamino]benzenesulfonamide has a molecular weight of 466.50 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-methyl-5-[[3-(trifluoromethoxy)phenyl]sulfonylamino]benzenesulfonamide is sourced from PubChem (CID 31692130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).