4-chloro-N-[4-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]benzenesulfonamide

C17H16ClNO3S4 — CID 24894776

IUPAC4-chloro-N-[4-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]benzenesulfonamide
SMILESCCSC(=S)SCC(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H16ClNO3S4/c1-2-24-17(23)25-11-16(20)12-3-7-14(8-4-12)19-26(21,22)15-9-5-13(18)6-10-15/h3-10,19H,2,11H2,1H3
InChIKeyVAQCHLOIYHPFNM-UHFFFAOYSA-N
MW446.04 g/mol
LogP5.09
Rot. Bonds7

About 4-chloro-N-[4-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]benzenesulfonamide

4-chloro-N-[4-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]benzenesulfonamide (PubChem CID 24894776) has the molecular formula C17H16ClNO3S4 and a molecular weight of 446.04 g/mol. Its IUPAC name is 4-chloro-N-[4-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[4-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]benzenesulfonamide
PubChem CID24894776
Molecular FormulaC17H16ClNO3S4
Molecular Weight446.04 g/mol
Exact Mass444.97
IUPAC Name4-chloro-N-[4-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]benzenesulfonamide
SMILESCCSC(=S)SCC(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H16ClNO3S4/c1-2-24-17(23)25-11-16(20)12-3-7-14(8-4-12)19-26(21,22)15-9-5-13(18)6-10-15/h3-10,19H,2,11H2,1H3
InChIKeyVAQCHLOIYHPFNM-UHFFFAOYSA-N
XLogP5.09
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.04
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

S-[2-[4-[(3,4-dichlorophenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate
CID 11362090
S-[2-[4-[(4-chlorophenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate
CID 11406470
S-[2-[4-[(3-fluorophenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate
CID 11501517
S-[2-[4-[(2-chlorophenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate
CID 11574525
S-[2-[4-[(4-fluorophenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate
CID 11588699
S-[2-[4-(benzenesulfonamido)phenyl]-2-oxoethyl] ethanethioate
CID 11638839
S-[2-[4-[(4-methylphenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate
CID 11667696
S-[2-[4-[(3-chlorophenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate
CID 44571772
Cambridge id 5918131
CID 1101031
N-(4-acetylphenyl)-1-(4-chlorophenyl)methanesulfonamide
CID 1249875
2-(4-Benzenesulfonylamino-phenyl)-2-oxoethyl ethyl trithiocarbonate
CID 24894639
2-[4-(4-Chloro-phenylsulfamoyl)-phenyl]-2-oxoethyl ethyl trithiocarbonate
CID 24895005

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[4-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]benzenesulfonamide (CID 24894776) is 4-chloro-N-[4-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[4-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[4-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]benzenesulfonamide is CCSC(=S)SCC(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-chloro-N-[4-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]benzenesulfonamide?
The InChIKey is VAQCHLOIYHPFNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO3S4/c1-2-24-17(23)25-11-16(20)12-3-7-14(8-4-12)19-26(21,22)15-9-5-13(18)6-10-15/h3-10,19H,2,11H2,1H3.
What are the key properties of 4-chloro-N-[4-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]benzenesulfonamide?
4-chloro-N-[4-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]benzenesulfonamide has a molecular weight of 446.04 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-(2-ethylsulfanylcarbothioylsulfanylacetyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 24894776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).