N,N-dimethyl-3-[[(4-oxo-4-thiophen-2-ylbutanoyl)amino]carbamoyl]benzenesulfonamide

C17H19N3O5S2 — CID 9473120

IUPACN,N-dimethyl-3-[[(4-oxo-4-thiophen-2-ylbutanoyl)amino]carbamoyl]benzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(C(=O)NNC(=O)CCC(=O)c2cccs2)c1
InChIInChI=1S/C17H19N3O5S2/c1-20(2)27(24,25)13-6-3-5-12(11-13)17(23)19-18-16(22)9-8-14(21)15-7-4-10-26-15/h3-7,10-11H,8-9H2,1-2H3,(H,18,22)(H,19,23)
InChIKeyIDHMLKVNIHLOAZ-UHFFFAOYSA-N
MW409.49 g/mol
LogP1.42
Rot. Bonds7

About N,N-dimethyl-3-[[(4-oxo-4-thiophen-2-ylbutanoyl)amino]carbamoyl]benzenesulfonamide

N,N-dimethyl-3-[[(4-oxo-4-thiophen-2-ylbutanoyl)amino]carbamoyl]benzenesulfonamide (PubChem CID 9473120) has the molecular formula C17H19N3O5S2 and a molecular weight of 409.49 g/mol. Its IUPAC name is N,N-dimethyl-3-[[(4-oxo-4-thiophen-2-ylbutanoyl)amino]carbamoyl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-dimethyl-3-[[(4-oxo-4-thiophen-2-ylbutanoyl)amino]carbamoyl]benzenesulfonamide
PubChem CID9473120
Molecular FormulaC17H19N3O5S2
Molecular Weight409.49 g/mol
Exact Mass409.08
IUPAC NameN,N-dimethyl-3-[[(4-oxo-4-thiophen-2-ylbutanoyl)amino]carbamoyl]benzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(C(=O)NNC(=O)CCC(=O)c2cccs2)c1
InChIInChI=1S/C17H19N3O5S2/c1-20(2)27(24,25)13-6-3-5-12(11-13)17(23)19-18-16(22)9-8-14(21)15-7-4-10-26-15/h3-7,10-11H,8-9H2,1-2H3,(H,18,22)(H,19,23)
InChIKeyIDHMLKVNIHLOAZ-UHFFFAOYSA-N
XLogP1.42
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethyl-3-[[(4-oxo-4-thiophen-2-ylbutanoyl)amino]carbamoyl]benzenesulfonamide
CID 2712341
N,N-dimethyl-3-[(3-methylsulfanylpropanoylamino)carbamoyl]benzenesulfonamide
CID 24639201
N,N-dimethyl-3-[[(5-methylthiophene-2-carbonyl)amino]carbamoyl]benzenesulfonamide
CID 17463497
N,N-diethyl-3-[[[4-[4-(2-methylpropyl)phenyl]-4-oxobutanoyl]amino]carbamoyl]benzenesulfonamide
CID 39039916
3-[[(3-methoxybenzoyl)amino]carbamoyl]-N,N-dimethylbenzenesulfonamide
CID 9473161
3-[[[2-(4-fluorophenoxy)acetyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide
CID 8880057
N-(2-cyanoethyl)-4-[2-[3-(dimethylsulfamoyl)benzoyl]hydrazinyl]-4-oxo-N-phenylbutanamide
CID 56513417
5-ethyl-4-methyl-N'-(4-oxo-4-thiophen-2-ylbutanoyl)thiophene-2-carbohydrazide
CID 4793750
1-N',4-N'-bis(thiophene-2-carbonyl)butanedihydrazide
CID 3715888
N,N-dimethyl-3-[[4-(2-oxo-1,3-benzoxazol-3-yl)butanoylamino]carbamoyl]benzenesulfonamide
CID 26850250
N-ethyl-3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]benzamide
CID 17470169
N,N-dimethyl-3-[[3-(1-phenylpyrazol-4-yl)propanoylamino]carbamoyl]benzenesulfonamide
CID 26997204

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[[(4-oxo-4-thiophen-2-ylbutanoyl)amino]carbamoyl]benzenesulfonamide?
The IUPAC name of N,N-dimethyl-3-[[(4-oxo-4-thiophen-2-ylbutanoyl)amino]carbamoyl]benzenesulfonamide (CID 9473120) is N,N-dimethyl-3-[[(4-oxo-4-thiophen-2-ylbutanoyl)amino]carbamoyl]benzenesulfonamide.
What is the SMILES notation for N,N-dimethyl-3-[[(4-oxo-4-thiophen-2-ylbutanoyl)amino]carbamoyl]benzenesulfonamide?
The canonical SMILES for N,N-dimethyl-3-[[(4-oxo-4-thiophen-2-ylbutanoyl)amino]carbamoyl]benzenesulfonamide is CN(C)S(=O)(=O)c1cccc(C(=O)NNC(=O)CCC(=O)c2cccs2)c1.
What is the InChIKey of N,N-dimethyl-3-[[(4-oxo-4-thiophen-2-ylbutanoyl)amino]carbamoyl]benzenesulfonamide?
The InChIKey is IDHMLKVNIHLOAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5S2/c1-20(2)27(24,25)13-6-3-5-12(11-13)17(23)19-18-16(22)9-8-14(21)15-7-4-10-26-15/h3-7,10-11H,8-9H2,1-2H3,(H,18,22)(H,19,23).
What are the key properties of N,N-dimethyl-3-[[(4-oxo-4-thiophen-2-ylbutanoyl)amino]carbamoyl]benzenesulfonamide?
N,N-dimethyl-3-[[(4-oxo-4-thiophen-2-ylbutanoyl)amino]carbamoyl]benzenesulfonamide has a molecular weight of 409.49 g/mol, XLogP of 1.42, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[[(4-oxo-4-thiophen-2-ylbutanoyl)amino]carbamoyl]benzenesulfonamide is sourced from PubChem (CID 9473120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).