S-(methylamino) N-[5-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-2-phenylsulfanylphenyl]sulfonylcarbamothioate

C24H24ClN3O5S3 — CID 18476520

IUPACS-(methylamino) N-[5-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-2-phenylsulfanylphenyl]sulfonylcarbamothioate
SMILESCNSC(=O)NS(=O)(=O)c1cc(CCNC(=O)c2cc(Cl)ccc2OC)ccc1Sc1ccccc1
InChIInChI=1S/C24H24ClN3O5S3/c1-26-35-24(30)28-36(31,32)22-14-16(8-11-21(22)34-18-6-4-3-5-7-18)12-13-27-23(29)19-15-17(25)9-10-20(19)33-2/h3-11,14-15,26H,12-13H2,1-2H3,(H,27,29)(H,28,30)
InChIKeyRMCMLZIZLAUXIP-UHFFFAOYSA-N
MW566.13 g/mol
LogP4.74
Rot. Bonds10

About S-(methylamino) N-[5-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-2-phenylsulfanylphenyl]sulfonylcarbamothioate

S-(methylamino) N-[5-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-2-phenylsulfanylphenyl]sulfonylcarbamothioate (PubChem CID 18476520) has the molecular formula C24H24ClN3O5S3 and a molecular weight of 566.13 g/mol. Its IUPAC name is S-(methylamino) N-[5-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-2-phenylsulfanylphenyl]sulfonylcarbamothioate.

Molecular Properties

Compound NameS-(methylamino) N-[5-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-2-phenylsulfanylphenyl]sulfonylcarbamothioate
PubChem CID18476520
Molecular FormulaC24H24ClN3O5S3
Molecular Weight566.13 g/mol
Exact Mass565.06
IUPAC NameS-(methylamino) N-[5-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-2-phenylsulfanylphenyl]sulfonylcarbamothioate
SMILESCNSC(=O)NS(=O)(=O)c1cc(CCNC(=O)c2cc(Cl)ccc2OC)ccc1Sc1ccccc1
InChIInChI=1S/C24H24ClN3O5S3/c1-26-35-24(30)28-36(31,32)22-14-16(8-11-21(22)34-18-6-4-3-5-7-18)12-13-27-23(29)19-15-17(25)9-10-20(19)33-2/h3-11,14-15,26H,12-13H2,1-2H3,(H,27,29)(H,28,30)
InChIKeyRMCMLZIZLAUXIP-UHFFFAOYSA-N
XLogP4.74
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.13
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze S-(methylamino) N-[5-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-2-phenylsulfanylphenyl]sulfonylcarbamothioate with MolForge

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Related Compounds

sodium;5-chloro-2-methoxy-N-[2-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]ethyl]benzamide;hydride
CID 173125954
5-chloro-N-[2-(4-chlorophenyl)ethyl]-2-methoxybenzamide
CID 9113269
S-(methylamino) N-[5-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-3-(trifluoromethoxy)thiophen-2-yl]sulfonylcarbamothioate
CID 19065194
5-chloro-N-[2-[4-(furan-2-yl)-3-(methylcarbamoylsulfamoyl)phenyl]ethyl]-2-methoxybenzamide
CID 18476513
5-chloro-2-methoxy-N-[2-[3-(methylcarbamothioylsulfamoyl)-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]benzamide
CID 23553792
5-chloro-2-methoxy-N-[2-[3-(methylcarbamothioylsulfamoyl)-4-pyridin-3-ylphenyl]ethyl]benzamide
CID 10553956
5-chloro-2-methoxy-N-[2-(4-methylsulfonylphenyl)ethyl]benzamide
CID 170994520
2-[4-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]phenyl]acetic acid
CID 23453045
5-chloro-2-methoxy-N-[2-[4-methoxy-3-[methyl(methylcarbamothioyl)sulfamoyl]phenyl]ethyl]benzamide
CID 20721296
5-chloro-N-[2-(4-ethynyl-3-sulfamoylphenyl)ethyl]-2-methoxybenzamide
CID 10500755
5-chloro-2-methoxy-N-[2-(3-methoxyphenyl)ethyl]benzamide
CID 110761198
5-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-fluorobenzamide
CID 9083338

Frequently Asked Questions

What is the IUPAC name of S-(methylamino) N-[5-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-2-phenylsulfanylphenyl]sulfonylcarbamothioate?
The IUPAC name of S-(methylamino) N-[5-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-2-phenylsulfanylphenyl]sulfonylcarbamothioate (CID 18476520) is S-(methylamino) N-[5-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-2-phenylsulfanylphenyl]sulfonylcarbamothioate.
What is the SMILES notation for S-(methylamino) N-[5-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-2-phenylsulfanylphenyl]sulfonylcarbamothioate?
The canonical SMILES for S-(methylamino) N-[5-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-2-phenylsulfanylphenyl]sulfonylcarbamothioate is CNSC(=O)NS(=O)(=O)c1cc(CCNC(=O)c2cc(Cl)ccc2OC)ccc1Sc1ccccc1.
What is the InChIKey of S-(methylamino) N-[5-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-2-phenylsulfanylphenyl]sulfonylcarbamothioate?
The InChIKey is RMCMLZIZLAUXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O5S3/c1-26-35-24(30)28-36(31,32)22-14-16(8-11-21(22)34-18-6-4-3-5-7-18)12-13-27-23(29)19-15-17(25)9-10-20(19)33-2/h3-11,14-15,26H,12-13H2,1-2H3,(H,27,29)(H,28,30).
What are the key properties of S-(methylamino) N-[5-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-2-phenylsulfanylphenyl]sulfonylcarbamothioate?
S-(methylamino) N-[5-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-2-phenylsulfanylphenyl]sulfonylcarbamothioate has a molecular weight of 566.13 g/mol, XLogP of 4.74, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-(methylamino) N-[5-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-2-phenylsulfanylphenyl]sulfonylcarbamothioate is sourced from PubChem (CID 18476520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).