S-[2-[[4-(2-methoxyethylsulfonyl)benzoyl]amino]phenyl] N,N-dimethylcarbamothioate

C19H22N2O5S2 — CID 56577038

IUPACS-[2-[[4-(2-methoxyethylsulfonyl)benzoyl]amino]phenyl] N,N-dimethylcarbamothioate
SMILESCOCCS(=O)(=O)c1ccc(C(=O)Nc2ccccc2SC(=O)N(C)C)cc1
InChIInChI=1S/C19H22N2O5S2/c1-21(2)19(23)27-17-7-5-4-6-16(17)20-18(22)14-8-10-15(11-9-14)28(24,25)13-12-26-3/h4-11H,12-13H2,1-3H3,(H,20,22)
InChIKeyMXERFAQLYVORKG-UHFFFAOYSA-N
MW422.53 g/mol
LogP3.13
Rot. Bonds7

About S-[2-[[4-(2-methoxyethylsulfonyl)benzoyl]amino]phenyl] N,N-dimethylcarbamothioate

S-[2-[[4-(2-methoxyethylsulfonyl)benzoyl]amino]phenyl] N,N-dimethylcarbamothioate (PubChem CID 56577038) has the molecular formula C19H22N2O5S2 and a molecular weight of 422.53 g/mol. Its IUPAC name is S-[2-[[4-(2-methoxyethylsulfonyl)benzoyl]amino]phenyl] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameS-[2-[[4-(2-methoxyethylsulfonyl)benzoyl]amino]phenyl] N,N-dimethylcarbamothioate
PubChem CID56577038
Molecular FormulaC19H22N2O5S2
Molecular Weight422.53 g/mol
Exact Mass422.10
IUPAC NameS-[2-[[4-(2-methoxyethylsulfonyl)benzoyl]amino]phenyl] N,N-dimethylcarbamothioate
SMILESCOCCS(=O)(=O)c1ccc(C(=O)Nc2ccccc2SC(=O)N(C)C)cc1
InChIInChI=1S/C19H22N2O5S2/c1-21(2)19(23)27-17-7-5-4-6-16(17)20-18(22)14-8-10-15(11-9-14)28(24,25)13-12-26-3/h4-11H,12-13H2,1-3H3,(H,20,22)
InChIKeyMXERFAQLYVORKG-UHFFFAOYSA-N
XLogP3.13
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[4-(2-methoxyethylsulfonyl)benzoyl]amino]-3-phenylpropanoic acid
CID 119366395
4-(2-methoxyethylsulfonyl)-N-methylsulfonylbenzamide
CID 56800656
1,4-bis(2-methoxyethylsulfonyl)benzene
CID 121011835
3-[[4-(2-methoxyethylsulfonyl)benzoyl]amino]butanoic acid
CID 119220935
S-[2-[[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]amino]phenyl] N,N-dimethylcarbamothioate
CID 56576626
N-[(2S)-4-(dimethylamino)-3,3-dimethylbutan-2-yl]-4-(2-methoxyethylsulfonyl)benzamide
CID 95778205
N-[2-(benzenesulfonamido)phenyl]-4-(methoxymethyl)benzamide
CID 49202399
S-[2-[[4-(4-bromopyrazol-1-yl)benzoyl]amino]phenyl] N,N-dimethylcarbamothioate
CID 56579674
N-(2-benzamidophenyl)-4-(benzenesulfonylmethyl)benzamide
CID 55934258
S-[2-[[5-(4-methoxyphenyl)-5-oxopentanoyl]amino]phenyl] N,N-dimethylcarbamothioate
CID 56532762
N-(4-chloro-3-pyridin-2-ylphenyl)-4-(2-methoxyethylsulfonyl)benzamide
CID 58614690
N-[2-(ethylaminomethyl)phenyl]-4-(2-methoxyethylsulfamoyl)benzamide;hydrochloride
CID 119439653

Frequently Asked Questions

What is the IUPAC name of S-[2-[[4-(2-methoxyethylsulfonyl)benzoyl]amino]phenyl] N,N-dimethylcarbamothioate?
The IUPAC name of S-[2-[[4-(2-methoxyethylsulfonyl)benzoyl]amino]phenyl] N,N-dimethylcarbamothioate (CID 56577038) is S-[2-[[4-(2-methoxyethylsulfonyl)benzoyl]amino]phenyl] N,N-dimethylcarbamothioate.
What is the SMILES notation for S-[2-[[4-(2-methoxyethylsulfonyl)benzoyl]amino]phenyl] N,N-dimethylcarbamothioate?
The canonical SMILES for S-[2-[[4-(2-methoxyethylsulfonyl)benzoyl]amino]phenyl] N,N-dimethylcarbamothioate is COCCS(=O)(=O)c1ccc(C(=O)Nc2ccccc2SC(=O)N(C)C)cc1.
What is the InChIKey of S-[2-[[4-(2-methoxyethylsulfonyl)benzoyl]amino]phenyl] N,N-dimethylcarbamothioate?
The InChIKey is MXERFAQLYVORKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S2/c1-21(2)19(23)27-17-7-5-4-6-16(17)20-18(22)14-8-10-15(11-9-14)28(24,25)13-12-26-3/h4-11H,12-13H2,1-3H3,(H,20,22).
What are the key properties of S-[2-[[4-(2-methoxyethylsulfonyl)benzoyl]amino]phenyl] N,N-dimethylcarbamothioate?
S-[2-[[4-(2-methoxyethylsulfonyl)benzoyl]amino]phenyl] N,N-dimethylcarbamothioate has a molecular weight of 422.53 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[[4-(2-methoxyethylsulfonyl)benzoyl]amino]phenyl] N,N-dimethylcarbamothioate is sourced from PubChem (CID 56577038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).