4-chloro-N,N-diethyl-3-[[[2-(2-methylphenoxy)acetyl]amino]carbamoyl]benzenesulfonamide

C20H24ClN3O5S — CID 2478232

IUPAC4-chloro-N,N-diethyl-3-[[[2-(2-methylphenoxy)acetyl]amino]carbamoyl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)NNC(=O)COc2ccccc2C)c1
InChIInChI=1S/C20H24ClN3O5S/c1-4-24(5-2)30(27,28)15-10-11-17(21)16(12-15)20(26)23-22-19(25)13-29-18-9-7-6-8-14(18)3/h6-12H,4-5,13H2,1-3H3,(H,22,25)(H,23,26)
InChIKeyKTOVVCYBRAXFNN-UHFFFAOYSA-N
MW453.95 g/mol
LogP2.52
Rot. Bonds8

About 4-chloro-N,N-diethyl-3-[[[2-(2-methylphenoxy)acetyl]amino]carbamoyl]benzenesulfonamide

4-chloro-N,N-diethyl-3-[[[2-(2-methylphenoxy)acetyl]amino]carbamoyl]benzenesulfonamide (PubChem CID 2478232) has the molecular formula C20H24ClN3O5S and a molecular weight of 453.95 g/mol. Its IUPAC name is 4-chloro-N,N-diethyl-3-[[[2-(2-methylphenoxy)acetyl]amino]carbamoyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N,N-diethyl-3-[[[2-(2-methylphenoxy)acetyl]amino]carbamoyl]benzenesulfonamide
PubChem CID2478232
Molecular FormulaC20H24ClN3O5S
Molecular Weight453.95 g/mol
Exact Mass453.11
IUPAC Name4-chloro-N,N-diethyl-3-[[[2-(2-methylphenoxy)acetyl]amino]carbamoyl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)NNC(=O)COc2ccccc2C)c1
InChIInChI=1S/C20H24ClN3O5S/c1-4-24(5-2)30(27,28)15-10-11-17(21)16(12-15)20(26)23-22-19(25)13-29-18-9-7-6-8-14(18)3/h6-12H,4-5,13H2,1-3H3,(H,22,25)(H,23,26)
InChIKeyKTOVVCYBRAXFNN-UHFFFAOYSA-N
XLogP2.52
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.95
LogP ≤ 52.52
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

4-chloro-N-ethyl-3-[[[2-(2-methylphenoxy)acetyl]amino]carbamoyl]-N-phenylbenzenesulfonamide
CID 2594382
2-chloro-5-(diethylsulfamoyl)-N-(2,6-dimethylphenyl)benzamide
CID 26894506
N'-[2-(2-chlorophenoxy)acetyl]-2-methyl-5-methylsulfonylbenzohydrazide
CID 9470201
2-chloro-N'-[2-(2-methylphenoxy)acetyl]-4-nitrobenzohydrazide
CID 3526771
3-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamoyl]-N,N-diethylbenzenesulfonamide
CID 30476036
5-chloro-2-methoxy-N'-[2-(2-methylphenoxy)acetyl]benzohydrazide
CID 2709916
N-benzyl-2-chloro-5-(diethylsulfamoyl)benzamide
CID 1121797
N-[2-chloro-5-(diethylsulfamoyl)phenyl]-2-(2-cyanophenoxy)acetamide
CID 4779757
2,4,5-trimethoxy-N'-[2-(2-methylphenoxy)acetyl]benzohydrazide
CID 9470051
4-chloro-3-[[[2-(3-fluorophenoxy)acetyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide
CID 3971175
N-tert-butyl-2-chloro-5-(diethylsulfamoyl)benzamide
CID 2404438
[2-(ethoxycarbonylamino)-2-oxoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate
CID 2510081

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N,N-diethyl-3-[[[2-(2-methylphenoxy)acetyl]amino]carbamoyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N,N-diethyl-3-[[[2-(2-methylphenoxy)acetyl]amino]carbamoyl]benzenesulfonamide (CID 2478232) is 4-chloro-N,N-diethyl-3-[[[2-(2-methylphenoxy)acetyl]amino]carbamoyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N,N-diethyl-3-[[[2-(2-methylphenoxy)acetyl]amino]carbamoyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N,N-diethyl-3-[[[2-(2-methylphenoxy)acetyl]amino]carbamoyl]benzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)NNC(=O)COc2ccccc2C)c1.
What is the InChIKey of 4-chloro-N,N-diethyl-3-[[[2-(2-methylphenoxy)acetyl]amino]carbamoyl]benzenesulfonamide?
The InChIKey is KTOVVCYBRAXFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O5S/c1-4-24(5-2)30(27,28)15-10-11-17(21)16(12-15)20(26)23-22-19(25)13-29-18-9-7-6-8-14(18)3/h6-12H,4-5,13H2,1-3H3,(H,22,25)(H,23,26).
What are the key properties of 4-chloro-N,N-diethyl-3-[[[2-(2-methylphenoxy)acetyl]amino]carbamoyl]benzenesulfonamide?
4-chloro-N,N-diethyl-3-[[[2-(2-methylphenoxy)acetyl]amino]carbamoyl]benzenesulfonamide has a molecular weight of 453.95 g/mol, XLogP of 2.52, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N,N-diethyl-3-[[[2-(2-methylphenoxy)acetyl]amino]carbamoyl]benzenesulfonamide is sourced from PubChem (CID 2478232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).