N,N-dimethyl-3-[(3-methylsulfanylpropanoylamino)carbamoyl]benzenesulfonamide

C13H19N3O4S2 — CID 24639201

IUPACN,N-dimethyl-3-[(3-methylsulfanylpropanoylamino)carbamoyl]benzenesulfonamide
SMILESCSCCC(=O)NNC(=O)c1cccc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C13H19N3O4S2/c1-16(2)22(19,20)11-6-4-5-10(9-11)13(18)15-14-12(17)7-8-21-3/h4-6,9H,7-8H2,1-3H3,(H,14,17)(H,15,18)
InChIKeyFQLWVDBNHZAIAX-UHFFFAOYSA-N
MW345.45 g/mol
LogP0.45
Rot. Bonds6

About N,N-dimethyl-3-[(3-methylsulfanylpropanoylamino)carbamoyl]benzenesulfonamide

N,N-dimethyl-3-[(3-methylsulfanylpropanoylamino)carbamoyl]benzenesulfonamide (PubChem CID 24639201) has the molecular formula C13H19N3O4S2 and a molecular weight of 345.45 g/mol. Its IUPAC name is N,N-dimethyl-3-[(3-methylsulfanylpropanoylamino)carbamoyl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-dimethyl-3-[(3-methylsulfanylpropanoylamino)carbamoyl]benzenesulfonamide
PubChem CID24639201
Molecular FormulaC13H19N3O4S2
Molecular Weight345.45 g/mol
Exact Mass345.08
IUPAC NameN,N-dimethyl-3-[(3-methylsulfanylpropanoylamino)carbamoyl]benzenesulfonamide
SMILESCSCCC(=O)NNC(=O)c1cccc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C13H19N3O4S2/c1-16(2)22(19,20)11-6-4-5-10(9-11)13(18)15-14-12(17)7-8-21-3/h4-6,9H,7-8H2,1-3H3,(H,14,17)(H,15,18)
InChIKeyFQLWVDBNHZAIAX-UHFFFAOYSA-N
XLogP0.45
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-3-[[(4-oxo-4-thiophen-2-ylbutanoyl)amino]carbamoyl]benzenesulfonamide
CID 9473120
3-[[(3-methoxybenzoyl)amino]carbamoyl]-N,N-dimethylbenzenesulfonamide
CID 9473161
3-[[[2-(4-fluorophenoxy)acetyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide
CID 8880057
3-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)carbamoyl]-N,N-dimethylbenzenesulfonamide
CID 9473259
3-[[[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide
CID 11944467
N-(2-cyanoethyl)-4-[2-[3-(dimethylsulfamoyl)benzoyl]hydrazinyl]-4-oxo-N-phenylbutanamide
CID 56513417
N,N-dimethyl-3-[[3-(1-phenylpyrazol-4-yl)propanoylamino]carbamoyl]benzenesulfonamide
CID 26997204
3-[[[2-(2,4-difluorophenoxy)acetyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide
CID 31896214
1-tert-butyl-3-[[3-(dimethylsulfamoyl)benzoyl]amino]thiourea
CID 9425452
N,N-dimethyl-3-[[(5-methylthiophene-2-carbonyl)amino]carbamoyl]benzenesulfonamide
CID 17463497
N,N-dimethyl-3-[[4-(2-oxo-1,3-benzoxazol-3-yl)butanoylamino]carbamoyl]benzenesulfonamide
CID 26850250
3-[[(4-cyclohexylbenzoyl)amino]carbamoyl]-N,N-dimethylbenzenesulfonamide
CID 30873167

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[(3-methylsulfanylpropanoylamino)carbamoyl]benzenesulfonamide?
The IUPAC name of N,N-dimethyl-3-[(3-methylsulfanylpropanoylamino)carbamoyl]benzenesulfonamide (CID 24639201) is N,N-dimethyl-3-[(3-methylsulfanylpropanoylamino)carbamoyl]benzenesulfonamide.
What is the SMILES notation for N,N-dimethyl-3-[(3-methylsulfanylpropanoylamino)carbamoyl]benzenesulfonamide?
The canonical SMILES for N,N-dimethyl-3-[(3-methylsulfanylpropanoylamino)carbamoyl]benzenesulfonamide is CSCCC(=O)NNC(=O)c1cccc(S(=O)(=O)N(C)C)c1.
What is the InChIKey of N,N-dimethyl-3-[(3-methylsulfanylpropanoylamino)carbamoyl]benzenesulfonamide?
The InChIKey is FQLWVDBNHZAIAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S2/c1-16(2)22(19,20)11-6-4-5-10(9-11)13(18)15-14-12(17)7-8-21-3/h4-6,9H,7-8H2,1-3H3,(H,14,17)(H,15,18).
What are the key properties of N,N-dimethyl-3-[(3-methylsulfanylpropanoylamino)carbamoyl]benzenesulfonamide?
N,N-dimethyl-3-[(3-methylsulfanylpropanoylamino)carbamoyl]benzenesulfonamide has a molecular weight of 345.45 g/mol, XLogP of 0.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[(3-methylsulfanylpropanoylamino)carbamoyl]benzenesulfonamide is sourced from PubChem (CID 24639201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).