4-[[[(2R)-2-(4-chloro-2,6-dimethylphenoxy)propanoyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide

C20H24ClN3O5S — CID 41101544

IUPAC4-[[[(2R)-2-(4-chloro-2,6-dimethylphenoxy)propanoyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide
SMILESCc1cc(Cl)cc(C)c1O[C@H](C)C(=O)NNC(=O)c1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C20H24ClN3O5S/c1-12-10-16(21)11-13(2)18(12)29-14(3)19(25)22-23-20(26)15-6-8-17(9-7-15)30(27,28)24(4)5/h6-11,14H,1-5H3,(H,22,25)(H,23,26)/t14-/m1/s1
InChIKeyWYXKJFSDBZAVTK-CQSZACIVSA-N
MW453.95 g/mol
LogP2.44
Rot. Bonds6

About 4-[[[(2R)-2-(4-chloro-2,6-dimethylphenoxy)propanoyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide

4-[[[(2R)-2-(4-chloro-2,6-dimethylphenoxy)propanoyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 41101544) has the molecular formula C20H24ClN3O5S and a molecular weight of 453.95 g/mol. Its IUPAC name is 4-[[[(2R)-2-(4-chloro-2,6-dimethylphenoxy)propanoyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[[(2R)-2-(4-chloro-2,6-dimethylphenoxy)propanoyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide
PubChem CID41101544
Molecular FormulaC20H24ClN3O5S
Molecular Weight453.95 g/mol
Exact Mass453.11
IUPAC Name4-[[[(2R)-2-(4-chloro-2,6-dimethylphenoxy)propanoyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide
SMILESCc1cc(Cl)cc(C)c1O[C@H](C)C(=O)NNC(=O)c1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C20H24ClN3O5S/c1-12-10-16(21)11-13(2)18(12)29-14(3)19(25)22-23-20(26)15-6-8-17(9-7-15)30(27,28)24(4)5/h6-11,14H,1-5H3,(H,22,25)(H,23,26)/t14-/m1/s1
InChIKeyWYXKJFSDBZAVTK-CQSZACIVSA-N
XLogP2.44
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.95
LogP ≤ 52.44
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-(4-chloro-2,6-dimethylphenoxy)propanoyl]-2-methyl-5-methylsulfonylbenzohydrazide
CID 42910027
4-[[[(2R)-2-(2-fluorophenoxy)propanoyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide
CID 7761024
(2S)-2-(4-bromo-2,6-dimethylphenoxy)-N-[4-(dimethylsulfamoyl)phenyl]propanamide
CID 42427236
4-chloro-3-[[[(2R)-2-(2,3-dimethylphenoxy)propanoyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide
CID 26011408
3,5-dichloro-N'-[2-(3,4-dimethylphenoxy)propanoyl]benzohydrazide
CID 17169474
N-[1-[2-[2-(4-chloro-2,6-dimethylphenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]acetamide
CID 17485573
3-[[2-(4-chloro-2-methylphenoxy)propanoylamino]carbamoyl]benzenesulfonic acid
CID 6734153
4-(benzamidocarbamoyl)-N,N-dimethylbenzenesulfonamide
CID 3304166
1-N',4-N'-bis[2-(2,4-dichlorophenoxy)propanoyl]benzene-1,4-dicarbohydrazide
CID 3359373
[(2S)-1-[2-[(2S)-2-(4-chloro-2,6-dimethylphenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]urea
CID 34519988
1-[[(2R)-2-(4-chloro-2,6-dimethylphenoxy)propanoyl]amino]-3-(4-chlorophenyl)thiourea
CID 8770339
N'-[2-(4-bromo-2,6-dimethylphenoxy)propanoyl]-4-(2-methylpropoxy)benzohydrazide
CID 4961190

Frequently Asked Questions

What is the IUPAC name of 4-[[[(2R)-2-(4-chloro-2,6-dimethylphenoxy)propanoyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[[[(2R)-2-(4-chloro-2,6-dimethylphenoxy)propanoyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide (CID 41101544) is 4-[[[(2R)-2-(4-chloro-2,6-dimethylphenoxy)propanoyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[[[(2R)-2-(4-chloro-2,6-dimethylphenoxy)propanoyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[[[(2R)-2-(4-chloro-2,6-dimethylphenoxy)propanoyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide is Cc1cc(Cl)cc(C)c1O[C@H](C)C(=O)NNC(=O)c1ccc(S(=O)(=O)N(C)C)cc1.
What is the InChIKey of 4-[[[(2R)-2-(4-chloro-2,6-dimethylphenoxy)propanoyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is WYXKJFSDBZAVTK-CQSZACIVSA-N. The full InChI is InChI=1S/C20H24ClN3O5S/c1-12-10-16(21)11-13(2)18(12)29-14(3)19(25)22-23-20(26)15-6-8-17(9-7-15)30(27,28)24(4)5/h6-11,14H,1-5H3,(H,22,25)(H,23,26)/t14-/m1/s1.
What are the key properties of 4-[[[(2R)-2-(4-chloro-2,6-dimethylphenoxy)propanoyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide?
4-[[[(2R)-2-(4-chloro-2,6-dimethylphenoxy)propanoyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 453.95 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(2R)-2-(4-chloro-2,6-dimethylphenoxy)propanoyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 41101544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).