S-[3-[[3-chloro-4-(difluoromethoxy)phenyl]sulfonylamino]phenyl] N,N-dimethylcarbamothioate

C16H15ClF2N2O4S2 — CID 56506575

IUPACS-[3-[[3-chloro-4-(difluoromethoxy)phenyl]sulfonylamino]phenyl] N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)Sc1cccc(NS(=O)(=O)c2ccc(OC(F)F)c(Cl)c2)c1
InChIInChI=1S/C16H15ClF2N2O4S2/c1-21(2)16(22)26-11-5-3-4-10(8-11)20-27(23,24)12-6-7-14(13(17)9-12)25-15(18)19/h3-9,15,20H,1-2H3
InChIKeyQMAZYMSPNRCTCR-UHFFFAOYSA-N
MW436.89 g/mol
LogP4.52
Rot. Bonds6

About S-[3-[[3-chloro-4-(difluoromethoxy)phenyl]sulfonylamino]phenyl] N,N-dimethylcarbamothioate

S-[3-[[3-chloro-4-(difluoromethoxy)phenyl]sulfonylamino]phenyl] N,N-dimethylcarbamothioate (PubChem CID 56506575) has the molecular formula C16H15ClF2N2O4S2 and a molecular weight of 436.89 g/mol. Its IUPAC name is S-[3-[[3-chloro-4-(difluoromethoxy)phenyl]sulfonylamino]phenyl] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameS-[3-[[3-chloro-4-(difluoromethoxy)phenyl]sulfonylamino]phenyl] N,N-dimethylcarbamothioate
PubChem CID56506575
Molecular FormulaC16H15ClF2N2O4S2
Molecular Weight436.89 g/mol
Exact Mass436.01
IUPAC NameS-[3-[[3-chloro-4-(difluoromethoxy)phenyl]sulfonylamino]phenyl] N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)Sc1cccc(NS(=O)(=O)c2ccc(OC(F)F)c(Cl)c2)c1
InChIInChI=1S/C16H15ClF2N2O4S2/c1-21(2)16(22)26-11-5-3-4-10(8-11)20-27(23,24)12-6-7-14(13(17)9-12)25-15(18)19/h3-9,15,20H,1-2H3
InChIKeyQMAZYMSPNRCTCR-UHFFFAOYSA-N
XLogP4.52
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.89
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-[3-[[3-chloro-4-(difluoromethoxy)phenyl]sulfonylamino]phenyl] N,N-dimethylcarbamothioate 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

N-[3-[[3-chloro-4-(difluoromethoxy)phenyl]sulfonylamino]phenyl]-2-methoxyacetamide
CID 39831666
3-acetyl-N-[3-chloro-4-(difluoromethoxy)phenyl]benzenesulfonamide
CID 2466269
methyl 3-[[3-chloro-4-(difluoromethoxy)phenyl]sulfonylamino]thiophene-2-carboxylate
CID 39828527
4-[[3-chloro-4-(difluoromethoxy)phenyl]sulfonylamino]-N-cyclopropylbenzamide
CID 39829528
3-chloro-N-(2-chloro-4-methylphenyl)-4-(difluoromethoxy)benzenesulfonamide
CID 39824744
methyl 3-[[3-(dimethylcarbamoylsulfanyl)phenyl]sulfamoyl]-4-fluorobenzoate
CID 56508103
(2S)-3-[[3-chloro-4-(difluoromethoxy)phenyl]sulfonylamino]-2-hydroxypropanoic acid
CID 104936024
3-chloro-4-(difluoromethoxy)-N-(3-hydroxy-2-methylpropyl)benzenesulfonamide
CID 65034786
3-chloro-4-(difluoromethoxy)-N-[2-(propan-2-ylamino)ethyl]benzenesulfonamide
CID 62662823
3-[(3-chloro-4-fluorophenyl)sulfonylamino]-N,N-dimethylbenzamide
CID 24629266
S-[4-[(3,4-diethoxyphenyl)sulfonylamino]phenyl] N,N-dimethylcarbamothioate
CID 56508235
methyl 2-[[3-chloro-4-(difluoromethoxy)phenyl]sulfamoyl]benzoate
CID 2445690

Frequently Asked Questions

What is the IUPAC name of S-[3-[[3-chloro-4-(difluoromethoxy)phenyl]sulfonylamino]phenyl] N,N-dimethylcarbamothioate?
The IUPAC name of S-[3-[[3-chloro-4-(difluoromethoxy)phenyl]sulfonylamino]phenyl] N,N-dimethylcarbamothioate (CID 56506575) is S-[3-[[3-chloro-4-(difluoromethoxy)phenyl]sulfonylamino]phenyl] N,N-dimethylcarbamothioate.
What is the SMILES notation for S-[3-[[3-chloro-4-(difluoromethoxy)phenyl]sulfonylamino]phenyl] N,N-dimethylcarbamothioate?
The canonical SMILES for S-[3-[[3-chloro-4-(difluoromethoxy)phenyl]sulfonylamino]phenyl] N,N-dimethylcarbamothioate is CN(C)C(=O)Sc1cccc(NS(=O)(=O)c2ccc(OC(F)F)c(Cl)c2)c1.
What is the InChIKey of S-[3-[[3-chloro-4-(difluoromethoxy)phenyl]sulfonylamino]phenyl] N,N-dimethylcarbamothioate?
The InChIKey is QMAZYMSPNRCTCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF2N2O4S2/c1-21(2)16(22)26-11-5-3-4-10(8-11)20-27(23,24)12-6-7-14(13(17)9-12)25-15(18)19/h3-9,15,20H,1-2H3.
What are the key properties of S-[3-[[3-chloro-4-(difluoromethoxy)phenyl]sulfonylamino]phenyl] N,N-dimethylcarbamothioate?
S-[3-[[3-chloro-4-(difluoromethoxy)phenyl]sulfonylamino]phenyl] N,N-dimethylcarbamothioate has a molecular weight of 436.89 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-[[3-chloro-4-(difluoromethoxy)phenyl]sulfonylamino]phenyl] N,N-dimethylcarbamothioate is sourced from PubChem (CID 56506575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).