S-[4-[(6-chloro-2-oxo-1,3-dihydroindol-5-yl)sulfonylamino]phenyl] N,N-dimethylcarbamothioate

C17H16ClN3O4S2 — CID 56507209

IUPACS-[4-[(6-chloro-2-oxo-1,3-dihydroindol-5-yl)sulfonylamino]phenyl] N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)Sc1ccc(NS(=O)(=O)c2cc3c(cc2Cl)NC(=O)C3)cc1
InChIInChI=1S/C17H16ClN3O4S2/c1-21(2)17(23)26-12-5-3-11(4-6-12)20-27(24,25)15-7-10-8-16(22)19-14(10)9-13(15)18/h3-7,9,20H,8H2,1-2H3,(H,19,22)
InChIKeyNXEIUTOONNENED-UHFFFAOYSA-N
MW425.92 g/mol
LogP3.41
Rot. Bonds4

About S-[4-[(6-chloro-2-oxo-1,3-dihydroindol-5-yl)sulfonylamino]phenyl] N,N-dimethylcarbamothioate

S-[4-[(6-chloro-2-oxo-1,3-dihydroindol-5-yl)sulfonylamino]phenyl] N,N-dimethylcarbamothioate (PubChem CID 56507209) has the molecular formula C17H16ClN3O4S2 and a molecular weight of 425.92 g/mol. Its IUPAC name is S-[4-[(6-chloro-2-oxo-1,3-dihydroindol-5-yl)sulfonylamino]phenyl] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameS-[4-[(6-chloro-2-oxo-1,3-dihydroindol-5-yl)sulfonylamino]phenyl] N,N-dimethylcarbamothioate
PubChem CID56507209
Molecular FormulaC17H16ClN3O4S2
Molecular Weight425.92 g/mol
Exact Mass425.03
IUPAC NameS-[4-[(6-chloro-2-oxo-1,3-dihydroindol-5-yl)sulfonylamino]phenyl] N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)Sc1ccc(NS(=O)(=O)c2cc3c(cc2Cl)NC(=O)C3)cc1
InChIInChI=1S/C17H16ClN3O4S2/c1-21(2)17(23)26-12-5-3-11(4-6-12)20-27(24,25)15-7-10-8-16(22)19-14(10)9-13(15)18/h3-7,9,20H,8H2,1-2H3,(H,19,22)
InChIKeyNXEIUTOONNENED-UHFFFAOYSA-N
XLogP3.41
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.92
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze S-[4-[(6-chloro-2-oxo-1,3-dihydroindol-5-yl)sulfonylamino]phenyl] N,N-dimethylcarbamothioate with MolForge

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Related Compounds

6-chloro-N-(3,4-dimethylphenyl)-2-oxo-1,3-dihydroindole-5-sulfonamide
CID 44634854
S-[4-[(2,6-dichloro-3-pyridinyl)sulfonylamino]phenyl] N,N-dimethylcarbamothioate
CID 56507595
6-chloro-N-(2-hydroxypropyl)-2-oxo-1,3-dihydroindole-5-sulfonamide
CID 43502382
2-chloro-N,N-dimethyl-4-[(2-oxo-1,3-dihydroindol-5-yl)sulfonylamino]benzamide
CID 110314501
6-chloro-N-(2-hydroxyethyl)-2-oxo-1,3-dihydroindole-5-sulfonamide
CID 43502039
N,N-dimethyl-4-[(2-oxo-1,3-dihydroindol-5-yl)sulfonylamino]benzamide
CID 24580874
N-(2-amino-3-hydroxybutyl)-6-chloro-2-oxo-1,3-dihydroindole-5-sulfonamide
CID 64540623
N-(1-amino-2-methylpropan-2-yl)-6-chloro-2-oxo-1,3-dihydroindole-5-sulfonamide
CID 63194322
(2R)-2-[(6-chloro-2-oxo-1,3-dihydroindol-5-yl)sulfonylamino]-3-hydroxypropanoic acid
CID 80755907
N-(2-bromoprop-2-enyl)-6-chloro-2-oxo-1,3-dihydroindole-5-sulfonamide
CID 113465023
6-chloro-2-oxo-N-[2-(propan-2-ylamino)ethyl]-1,3-dihydroindole-5-sulfonamide
CID 62663889
N-(1-aminobutan-2-yl)-6-chloro-2-oxo-1,3-dihydroindole-5-sulfonamide
CID 65194062

Frequently Asked Questions

What is the IUPAC name of S-[4-[(6-chloro-2-oxo-1,3-dihydroindol-5-yl)sulfonylamino]phenyl] N,N-dimethylcarbamothioate?
The IUPAC name of S-[4-[(6-chloro-2-oxo-1,3-dihydroindol-5-yl)sulfonylamino]phenyl] N,N-dimethylcarbamothioate (CID 56507209) is S-[4-[(6-chloro-2-oxo-1,3-dihydroindol-5-yl)sulfonylamino]phenyl] N,N-dimethylcarbamothioate.
What is the SMILES notation for S-[4-[(6-chloro-2-oxo-1,3-dihydroindol-5-yl)sulfonylamino]phenyl] N,N-dimethylcarbamothioate?
The canonical SMILES for S-[4-[(6-chloro-2-oxo-1,3-dihydroindol-5-yl)sulfonylamino]phenyl] N,N-dimethylcarbamothioate is CN(C)C(=O)Sc1ccc(NS(=O)(=O)c2cc3c(cc2Cl)NC(=O)C3)cc1.
What is the InChIKey of S-[4-[(6-chloro-2-oxo-1,3-dihydroindol-5-yl)sulfonylamino]phenyl] N,N-dimethylcarbamothioate?
The InChIKey is NXEIUTOONNENED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O4S2/c1-21(2)17(23)26-12-5-3-11(4-6-12)20-27(24,25)15-7-10-8-16(22)19-14(10)9-13(15)18/h3-7,9,20H,8H2,1-2H3,(H,19,22).
What are the key properties of S-[4-[(6-chloro-2-oxo-1,3-dihydroindol-5-yl)sulfonylamino]phenyl] N,N-dimethylcarbamothioate?
S-[4-[(6-chloro-2-oxo-1,3-dihydroindol-5-yl)sulfonylamino]phenyl] N,N-dimethylcarbamothioate has a molecular weight of 425.92 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[(6-chloro-2-oxo-1,3-dihydroindol-5-yl)sulfonylamino]phenyl] N,N-dimethylcarbamothioate is sourced from PubChem (CID 56507209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).