3-[[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]carbamoyl]-N,N,4-trimethylbenzenesulfonamide

C18H19Cl2N3O4S2 — CID 22108686

IUPAC3-[[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]carbamoyl]-N,N,4-trimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)C)cc1C(=O)NNC(=O)CSc1cc(Cl)ccc1Cl
InChIInChI=1S/C18H19Cl2N3O4S2/c1-11-4-6-13(29(26,27)23(2)3)9-14(11)18(25)22-21-17(24)10-28-16-8-12(19)5-7-15(16)20/h4-9H,10H2,1-3H3,(H,21,24)(H,22,25)
InChIKeyHUVHCVYUCRAWGH-UHFFFAOYSA-N
MW476.41 g/mol
LogP3.11
Rot. Bonds6

About 3-[[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]carbamoyl]-N,N,4-trimethylbenzenesulfonamide

3-[[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]carbamoyl]-N,N,4-trimethylbenzenesulfonamide (PubChem CID 22108686) has the molecular formula C18H19Cl2N3O4S2 and a molecular weight of 476.41 g/mol. Its IUPAC name is 3-[[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]carbamoyl]-N,N,4-trimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]carbamoyl]-N,N,4-trimethylbenzenesulfonamide
PubChem CID22108686
Molecular FormulaC18H19Cl2N3O4S2
Molecular Weight476.41 g/mol
Exact Mass475.02
IUPAC Name3-[[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]carbamoyl]-N,N,4-trimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)C)cc1C(=O)NNC(=O)CSc1cc(Cl)ccc1Cl
InChIInChI=1S/C18H19Cl2N3O4S2/c1-11-4-6-13(29(26,27)23(2)3)9-14(11)18(25)22-21-17(24)10-28-16-8-12(19)5-7-15(16)20/h4-9H,10H2,1-3H3,(H,21,24)(H,22,25)
InChIKeyHUVHCVYUCRAWGH-UHFFFAOYSA-N
XLogP3.11
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.41
LogP ≤ 53.11
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'-[2-(2,5-dichlorophenyl)sulfanylacetyl]-2-methyl-5-methylsulfonylbenzohydrazide
CID 24641183
2-chloro-N'-[2-(2,5-dichlorophenyl)sulfanylacetyl]-5-methylsulfanylbenzohydrazide
CID 24641126
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-5-(dimethylsulfamoyl)-2-methylbenzamide
CID 8503225
4-chloro-3-[[(2,5-dimethylfuran-3-carbonyl)amino]carbamoyl]-N,N-dimethylbenzenesulfonamide
CID 26895477
2-(2,5-dichlorophenyl)sulfanyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]acetamide
CID 35352252
N-(3-chloro-2,6-diethylphenyl)-5-(dimethylsulfamoyl)-2-methylbenzamide
CID 8920403
2-(4-chlorophenyl)-N'-[2-(2,5-dichlorophenyl)sulfanylacetyl]acetohydrazide
CID 7969708
N'-[2-(2,5-dichlorophenyl)sulfanylacetyl]-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbohydrazide
CID 24609308
2-chloro-N-(3-chloro-4-methylphenyl)-5-(dimethylsulfamoyl)benzamide
CID 2665830
N-(3-chloro-2-methylphenyl)-5-(dimethylsulfamoyl)-2-methylbenzamide
CID 8780488
5-chloro-N'-[2-(2,4-dimethylphenyl)sulfanylacetyl]-2-methoxybenzohydrazide
CID 9472212
[2-(2,4-dichloroanilino)-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2524372

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]carbamoyl]-N,N,4-trimethylbenzenesulfonamide?
The IUPAC name of 3-[[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]carbamoyl]-N,N,4-trimethylbenzenesulfonamide (CID 22108686) is 3-[[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]carbamoyl]-N,N,4-trimethylbenzenesulfonamide.
What is the SMILES notation for 3-[[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]carbamoyl]-N,N,4-trimethylbenzenesulfonamide?
The canonical SMILES for 3-[[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]carbamoyl]-N,N,4-trimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(C)C)cc1C(=O)NNC(=O)CSc1cc(Cl)ccc1Cl.
What is the InChIKey of 3-[[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]carbamoyl]-N,N,4-trimethylbenzenesulfonamide?
The InChIKey is HUVHCVYUCRAWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2N3O4S2/c1-11-4-6-13(29(26,27)23(2)3)9-14(11)18(25)22-21-17(24)10-28-16-8-12(19)5-7-15(16)20/h4-9H,10H2,1-3H3,(H,21,24)(H,22,25).
What are the key properties of 3-[[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]carbamoyl]-N,N,4-trimethylbenzenesulfonamide?
3-[[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]carbamoyl]-N,N,4-trimethylbenzenesulfonamide has a molecular weight of 476.41 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]carbamoyl]-N,N,4-trimethylbenzenesulfonamide is sourced from PubChem (CID 22108686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).