N-(1,1-dimethoxypropan-2-yl)-4-(trifluoromethyl)benzenesulfonamide

C12H16F3NO4S — CID 5165120

IUPACN-(1,1-dimethoxypropan-2-yl)-4-(trifluoromethyl)benzenesulfonamide
SMILESCOC(OC)C(C)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H16F3NO4S/c1-8(11(19-2)20-3)16-21(17,18)10-6-4-9(5-7-10)12(13,14)15/h4-8,11,16H,1-3H3
InChIKeyNAQHBTVLAIQDHB-UHFFFAOYSA-N
MW327.32 g/mol
LogP1.99
Rot. Bonds6

About N-(1,1-dimethoxypropan-2-yl)-4-(trifluoromethyl)benzenesulfonamide

N-(1,1-dimethoxypropan-2-yl)-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 5165120) has the molecular formula C12H16F3NO4S and a molecular weight of 327.32 g/mol. Its IUPAC name is N-(1,1-dimethoxypropan-2-yl)-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(1,1-dimethoxypropan-2-yl)-4-(trifluoromethyl)benzenesulfonamide
PubChem CID5165120
Molecular FormulaC12H16F3NO4S
Molecular Weight327.32 g/mol
Exact Mass327.08
IUPAC NameN-(1,1-dimethoxypropan-2-yl)-4-(trifluoromethyl)benzenesulfonamide
SMILESCOC(OC)C(C)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H16F3NO4S/c1-8(11(19-2)20-3)16-21(17,18)10-6-4-9(5-7-10)12(13,14)15/h4-8,11,16H,1-3H3
InChIKeyNAQHBTVLAIQDHB-UHFFFAOYSA-N
XLogP1.99
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.32
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-(1,1-dimethoxypropan-2-yl)-4-(trifluoromethyl)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

4-tert-butyl-N-(1,1-dimethoxypropan-2-yl)benzenesulfonamide
CID 5006401
N-(1,1-dimethoxypropan-2-yl)-4-phenylbenzenesulfonamide
CID 25039128
N-(1,1-dimethoxypropan-2-yl)-4-ethylbenzenesulfonamide
CID 3510544
3-methyl-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 43091494
3-methoxy-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
CID 81086028
4-tert-butyl-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 42999390
(2R)-N-hydroxy-3-methyl-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]butanamide
CID 6539665
3-bromo-N-(1,1-dimethoxypropan-2-yl)benzenesulfonamide
CID 5147367
N-hydroxy-4-(trifluoromethyl)benzenesulfonamide
CID 24748525
N-(1-naphthalen-2-ylethyl)-4-(trifluoromethyl)benzenesulfonamide
CID 3856881
N-(2-methylpropyl)-4-[4-(trifluoromethyl)phenoxy]benzenesulfonamide
CID 142170744
4-propan-2-yl-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 3791590

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dimethoxypropan-2-yl)-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-(1,1-dimethoxypropan-2-yl)-4-(trifluoromethyl)benzenesulfonamide (CID 5165120) is N-(1,1-dimethoxypropan-2-yl)-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-(1,1-dimethoxypropan-2-yl)-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-(1,1-dimethoxypropan-2-yl)-4-(trifluoromethyl)benzenesulfonamide is COC(OC)C(C)NS(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-(1,1-dimethoxypropan-2-yl)-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is NAQHBTVLAIQDHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO4S/c1-8(11(19-2)20-3)16-21(17,18)10-6-4-9(5-7-10)12(13,14)15/h4-8,11,16H,1-3H3.
What are the key properties of N-(1,1-dimethoxypropan-2-yl)-4-(trifluoromethyl)benzenesulfonamide?
N-(1,1-dimethoxypropan-2-yl)-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 327.32 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dimethoxypropan-2-yl)-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 5165120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).