3-[[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]carbamoyl]-N,N-diethylbenzenesulfonamide

C20H24ClN3O4S2 — CID 26654520

IUPAC3-[[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]carbamoyl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)NNC(=O)CSCc2cccc(Cl)c2)c1
InChIInChI=1S/C20H24ClN3O4S2/c1-3-24(4-2)30(27,28)18-10-6-8-16(12-18)20(26)23-22-19(25)14-29-13-15-7-5-9-17(21)11-15/h5-12H,3-4,13-14H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyUYMOGIHFBRYASO-UHFFFAOYSA-N
MW470.02 g/mol
LogP3.06
Rot. Bonds9

About 3-[[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]carbamoyl]-N,N-diethylbenzenesulfonamide

3-[[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]carbamoyl]-N,N-diethylbenzenesulfonamide (PubChem CID 26654520) has the molecular formula C20H24ClN3O4S2 and a molecular weight of 470.02 g/mol. Its IUPAC name is 3-[[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]carbamoyl]-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]carbamoyl]-N,N-diethylbenzenesulfonamide
PubChem CID26654520
Molecular FormulaC20H24ClN3O4S2
Molecular Weight470.02 g/mol
Exact Mass469.09
IUPAC Name3-[[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]carbamoyl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)NNC(=O)CSCc2cccc(Cl)c2)c1
InChIInChI=1S/C20H24ClN3O4S2/c1-3-24(4-2)30(27,28)18-10-6-8-16(12-18)20(26)23-22-19(25)14-29-13-15-7-5-9-17(21)11-15/h5-12H,3-4,13-14H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyUYMOGIHFBRYASO-UHFFFAOYSA-N
XLogP3.06
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.02
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]carbamoyl]-N,N-diethylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N-diethyl-3-[[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]carbamoyl]benzenesulfonamide
CID 35506386
2-[(3-chlorophenyl)methylsulfanyl]-N-[3-(diethylsulfamoyl)phenyl]acetamide
CID 26252162
N'-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-4-methylbenzohydrazide
CID 9475924
3-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamoyl]-N,N-diethylbenzenesulfonamide
CID 30476036
3-[[(3,4-dichlorobenzoyl)amino]carbamoyl]-N,N-diethylbenzenesulfonamide
CID 26654573
N,N-diethyl-3-[(3-methylbutanoylamino)carbamoyl]benzenesulfonamide
CID 26654579
N,N-diethyl-3-[[(2-naphthalen-2-ylacetyl)amino]carbamoyl]benzenesulfonamide
CID 46651853
3-(diethylsulfamoyl)-N-methylbenzamide
CID 47099917
2-[(3-chlorophenyl)methylsulfanyl]-N',N'-dimethylacetohydrazide
CID 9179466
3-[[(2-cyclopentylacetyl)amino]carbamoyl]-N,N-diethylbenzenesulfonamide
CID 2712357
N,N-diethyl-3-[[[2-(2-fluorophenyl)acetyl]amino]carbamoyl]benzenesulfonamide
CID 34523393
N,N-diethyl-3-[[(3-phenylmethoxybenzoyl)amino]carbamoyl]benzenesulfonamide
CID 26654618

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]carbamoyl]-N,N-diethylbenzenesulfonamide?
The IUPAC name of 3-[[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]carbamoyl]-N,N-diethylbenzenesulfonamide (CID 26654520) is 3-[[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]carbamoyl]-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 3-[[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]carbamoyl]-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 3-[[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]carbamoyl]-N,N-diethylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1cccc(C(=O)NNC(=O)CSCc2cccc(Cl)c2)c1.
What is the InChIKey of 3-[[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]carbamoyl]-N,N-diethylbenzenesulfonamide?
The InChIKey is UYMOGIHFBRYASO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O4S2/c1-3-24(4-2)30(27,28)18-10-6-8-16(12-18)20(26)23-22-19(25)14-29-13-15-7-5-9-17(21)11-15/h5-12H,3-4,13-14H2,1-2H3,(H,22,25)(H,23,26).
What are the key properties of 3-[[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]carbamoyl]-N,N-diethylbenzenesulfonamide?
3-[[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]carbamoyl]-N,N-diethylbenzenesulfonamide has a molecular weight of 470.02 g/mol, XLogP of 3.06, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]carbamoyl]-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 26654520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).