N-[3-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]benzenesulfonamide

C17H17NO3S4 — CID 24895190

IUPACN-[3-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]benzenesulfonamide
SMILESCCSC(=S)SCC(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C17H17NO3S4/c1-2-23-17(22)24-12-16(19)13-7-6-8-14(11-13)18-25(20,21)15-9-4-3-5-10-15/h3-11,18H,2,12H2,1H3
InChIKeyJNOFCFLOICBBCN-UHFFFAOYSA-N
MW411.60 g/mol
LogP4.44
Rot. Bonds7

About N-[3-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]benzenesulfonamide

N-[3-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]benzenesulfonamide (PubChem CID 24895190) has the molecular formula C17H17NO3S4 and a molecular weight of 411.60 g/mol. Its IUPAC name is N-[3-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]benzenesulfonamide
PubChem CID24895190
Molecular FormulaC17H17NO3S4
Molecular Weight411.60 g/mol
Exact Mass411.01
IUPAC NameN-[3-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]benzenesulfonamide
SMILESCCSC(=S)SCC(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C17H17NO3S4/c1-2-23-17(22)24-12-16(19)13-7-6-8-14(11-13)18-25(20,21)15-9-4-3-5-10-15/h3-11,18H,2,12H2,1H3
InChIKeyJNOFCFLOICBBCN-UHFFFAOYSA-N
XLogP4.44
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.60
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]benzenesulfonamide?
The IUPAC name of N-[3-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]benzenesulfonamide (CID 24895190) is N-[3-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]benzenesulfonamide.
What is the SMILES notation for N-[3-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]benzenesulfonamide?
The canonical SMILES for N-[3-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]benzenesulfonamide is CCSC(=S)SCC(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1.
What is the InChIKey of N-[3-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]benzenesulfonamide?
The InChIKey is JNOFCFLOICBBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3S4/c1-2-23-17(22)24-12-16(19)13-7-6-8-14(11-13)18-25(20,21)15-9-4-3-5-10-15/h3-11,18H,2,12H2,1H3.
What are the key properties of N-[3-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]benzenesulfonamide?
N-[3-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]benzenesulfonamide has a molecular weight of 411.60 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 24895190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).