S-[4-[3-(benzenesulfonamido)propanoylamino]phenyl] N,N-dimethylcarbamothioate

C18H21N3O4S2 — CID 56544803

IUPACS-[4-[3-(benzenesulfonamido)propanoylamino]phenyl] N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)Sc1ccc(NC(=O)CCNS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C18H21N3O4S2/c1-21(2)18(23)26-15-10-8-14(9-11-15)20-17(22)12-13-19-27(24,25)16-6-4-3-5-7-16/h3-11,19H,12-13H2,1-2H3,(H,20,22)
InChIKeyUGJYSBKZCJGERK-UHFFFAOYSA-N
MW407.52 g/mol
LogP2.77
Rot. Bonds7

About S-[4-[3-(benzenesulfonamido)propanoylamino]phenyl] N,N-dimethylcarbamothioate

S-[4-[3-(benzenesulfonamido)propanoylamino]phenyl] N,N-dimethylcarbamothioate (PubChem CID 56544803) has the molecular formula C18H21N3O4S2 and a molecular weight of 407.52 g/mol. Its IUPAC name is S-[4-[3-(benzenesulfonamido)propanoylamino]phenyl] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameS-[4-[3-(benzenesulfonamido)propanoylamino]phenyl] N,N-dimethylcarbamothioate
PubChem CID56544803
Molecular FormulaC18H21N3O4S2
Molecular Weight407.52 g/mol
Exact Mass407.10
IUPAC NameS-[4-[3-(benzenesulfonamido)propanoylamino]phenyl] N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)Sc1ccc(NC(=O)CCNS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C18H21N3O4S2/c1-21(2)18(23)26-15-10-8-14(9-11-15)20-17(22)12-13-19-27(24,25)16-6-4-3-5-7-16/h3-11,19H,12-13H2,1-2H3,(H,20,22)
InChIKeyUGJYSBKZCJGERK-UHFFFAOYSA-N
XLogP2.77
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(benzenesulfonamido)-N-[4-(diethylsulfamoyl)phenyl]propanamide
CID 17225945
3-(benzenesulfonamido)-N-(4-propylphenyl)propanamide
CID 18128082
3-(benzenesulfonamido)-N-(3-methylsulfanylphenyl)propanamide
CID 32728448
N-(4-anilinophenyl)-3-[(4-methylphenyl)sulfonylamino]propanamide
CID 46554404
3-[(4-bromophenyl)sulfonylamino]-N-(4-methylsulfanylphenyl)propanamide
CID 42369215
3-[(4-acetylphenyl)sulfonylamino]-N-(4-methylsulfanylphenyl)propanamide
CID 42369414
3-(benzenesulfonamido)-N-[4-(difluoromethoxy)phenyl]propanamide
CID 26800768
3-(benzenesulfonamido)-N-(4-methyl-3-sulfamoylphenyl)propanamide
CID 18268034
N-(4-methylsulfanylphenyl)-3-(naphthalen-2-ylsulfonylamino)propanamide
CID 9179638
3-(benzenesulfonamido)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 17225952
3-(benzenesulfonamido)-N-(3,4,5-trimethoxyphenyl)propanamide
CID 17225990
3-(benzenesulfonamido)-N-[4-(cyclohexylsulfamoyl)phenyl]propanamide
CID 17225977

Frequently Asked Questions

What is the IUPAC name of S-[4-[3-(benzenesulfonamido)propanoylamino]phenyl] N,N-dimethylcarbamothioate?
The IUPAC name of S-[4-[3-(benzenesulfonamido)propanoylamino]phenyl] N,N-dimethylcarbamothioate (CID 56544803) is S-[4-[3-(benzenesulfonamido)propanoylamino]phenyl] N,N-dimethylcarbamothioate.
What is the SMILES notation for S-[4-[3-(benzenesulfonamido)propanoylamino]phenyl] N,N-dimethylcarbamothioate?
The canonical SMILES for S-[4-[3-(benzenesulfonamido)propanoylamino]phenyl] N,N-dimethylcarbamothioate is CN(C)C(=O)Sc1ccc(NC(=O)CCNS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of S-[4-[3-(benzenesulfonamido)propanoylamino]phenyl] N,N-dimethylcarbamothioate?
The InChIKey is UGJYSBKZCJGERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S2/c1-21(2)18(23)26-15-10-8-14(9-11-15)20-17(22)12-13-19-27(24,25)16-6-4-3-5-7-16/h3-11,19H,12-13H2,1-2H3,(H,20,22).
What are the key properties of S-[4-[3-(benzenesulfonamido)propanoylamino]phenyl] N,N-dimethylcarbamothioate?
S-[4-[3-(benzenesulfonamido)propanoylamino]phenyl] N,N-dimethylcarbamothioate has a molecular weight of 407.52 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[3-(benzenesulfonamido)propanoylamino]phenyl] N,N-dimethylcarbamothioate is sourced from PubChem (CID 56544803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).