S-[4-[(2,6-dichloro-3-pyridinyl)sulfonylamino]phenyl] N,N-dimethylcarbamothioate

C14H13Cl2N3O3S2 — CID 56507595

IUPACS-[4-[(2,6-dichloro-3-pyridinyl)sulfonylamino]phenyl] N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)Sc1ccc(NS(=O)(=O)c2ccc(Cl)nc2Cl)cc1
InChIInChI=1S/C14H13Cl2N3O3S2/c1-19(2)14(20)23-10-5-3-9(4-6-10)18-24(21,22)11-7-8-12(15)17-13(11)16/h3-8,18H,1-2H3
InChIKeyNBNMKCPCZPELEI-UHFFFAOYSA-N
MW406.32 g/mol
LogP3.96
Rot. Bonds4

About S-[4-[(2,6-dichloro-3-pyridinyl)sulfonylamino]phenyl] N,N-dimethylcarbamothioate

S-[4-[(2,6-dichloro-3-pyridinyl)sulfonylamino]phenyl] N,N-dimethylcarbamothioate (PubChem CID 56507595) has the molecular formula C14H13Cl2N3O3S2 and a molecular weight of 406.32 g/mol. Its IUPAC name is S-[4-[(2,6-dichloro-3-pyridinyl)sulfonylamino]phenyl] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameS-[4-[(2,6-dichloro-3-pyridinyl)sulfonylamino]phenyl] N,N-dimethylcarbamothioate
PubChem CID56507595
Molecular FormulaC14H13Cl2N3O3S2
Molecular Weight406.32 g/mol
Exact Mass404.98
IUPAC NameS-[4-[(2,6-dichloro-3-pyridinyl)sulfonylamino]phenyl] N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)Sc1ccc(NS(=O)(=O)c2ccc(Cl)nc2Cl)cc1
InChIInChI=1S/C14H13Cl2N3O3S2/c1-19(2)14(20)23-10-5-3-9(4-6-10)18-24(21,22)11-7-8-12(15)17-13(11)16/h3-8,18H,1-2H3
InChIKeyNBNMKCPCZPELEI-UHFFFAOYSA-N
XLogP3.96
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.32
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-chloro-5-[(2,6-dichloro-3-pyridinyl)sulfonylamino]benzoic acid
CID 51133066
S-[4-[(6-chloro-2-oxo-1,3-dihydroindol-5-yl)sulfonylamino]phenyl] N,N-dimethylcarbamothioate
CID 56507209
S-[4-[(3,4-diethoxyphenyl)sulfonylamino]phenyl] N,N-dimethylcarbamothioate
CID 56508235
4-[(2-chloro-3-pyridinyl)sulfonylamino]-N,N-dimethylbenzamide
CID 24650939
ethyl N-[(2,6-dichloro-3-pyridinyl)sulfonylamino]carbamate
CID 51129533
S-[4-[3-(benzenesulfonamido)propanoylamino]phenyl] N,N-dimethylcarbamothioate
CID 56544803
4-[(2-chloro-3-pyridinyl)sulfonylamino]-N,N-diethylbenzamide
CID 24621380
methyl 3-[[3-(dimethylcarbamoylsulfanyl)phenyl]sulfamoyl]-4-fluorobenzoate
CID 56508103
2-[(2,6-dichloro-3-pyridinyl)sulfonylamino]-5-methoxy-4-(2-methoxyethoxy)benzoic acid
CID 47088946
2-[3-[[3-(dimethylcarbamoylsulfanyl)phenyl]sulfamoyl]-2,6-dimethylphenoxy]acetic acid
CID 56508487
4-[(4-chlorophenyl)sulfamoyl]-N,N-dimethylbenzamide
CID 7971137
2-chloro-N-(4-propan-2-ylphenyl)pyridine-3-sulfonamide
CID 43388271

Frequently Asked Questions

What is the IUPAC name of S-[4-[(2,6-dichloro-3-pyridinyl)sulfonylamino]phenyl] N,N-dimethylcarbamothioate?
The IUPAC name of S-[4-[(2,6-dichloro-3-pyridinyl)sulfonylamino]phenyl] N,N-dimethylcarbamothioate (CID 56507595) is S-[4-[(2,6-dichloro-3-pyridinyl)sulfonylamino]phenyl] N,N-dimethylcarbamothioate.
What is the SMILES notation for S-[4-[(2,6-dichloro-3-pyridinyl)sulfonylamino]phenyl] N,N-dimethylcarbamothioate?
The canonical SMILES for S-[4-[(2,6-dichloro-3-pyridinyl)sulfonylamino]phenyl] N,N-dimethylcarbamothioate is CN(C)C(=O)Sc1ccc(NS(=O)(=O)c2ccc(Cl)nc2Cl)cc1.
What is the InChIKey of S-[4-[(2,6-dichloro-3-pyridinyl)sulfonylamino]phenyl] N,N-dimethylcarbamothioate?
The InChIKey is NBNMKCPCZPELEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2N3O3S2/c1-19(2)14(20)23-10-5-3-9(4-6-10)18-24(21,22)11-7-8-12(15)17-13(11)16/h3-8,18H,1-2H3.
What are the key properties of S-[4-[(2,6-dichloro-3-pyridinyl)sulfonylamino]phenyl] N,N-dimethylcarbamothioate?
S-[4-[(2,6-dichloro-3-pyridinyl)sulfonylamino]phenyl] N,N-dimethylcarbamothioate has a molecular weight of 406.32 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[(2,6-dichloro-3-pyridinyl)sulfonylamino]phenyl] N,N-dimethylcarbamothioate is sourced from PubChem (CID 56507595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).