N,N-diethyl-3-[[[2-(3-fluorophenoxy)acetyl]amino]carbamoyl]benzenesulfonamide

C19H22FN3O5S — CID 2709558

IUPACN,N-diethyl-3-[[[2-(3-fluorophenoxy)acetyl]amino]carbamoyl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)NNC(=O)COc2cccc(F)c2)c1
InChIInChI=1S/C19H22FN3O5S/c1-3-23(4-2)29(26,27)17-10-5-7-14(11-17)19(25)22-21-18(24)13-28-16-9-6-8-15(20)12-16/h5-12H,3-4,13H2,1-2H3,(H,21,24)(H,22,25)
InChIKeyWZRRXVYJDVRECC-UHFFFAOYSA-N
MW423.47 g/mol
LogP1.70
Rot. Bonds8

About N,N-diethyl-3-[[[2-(3-fluorophenoxy)acetyl]amino]carbamoyl]benzenesulfonamide

N,N-diethyl-3-[[[2-(3-fluorophenoxy)acetyl]amino]carbamoyl]benzenesulfonamide (PubChem CID 2709558) has the molecular formula C19H22FN3O5S and a molecular weight of 423.47 g/mol. Its IUPAC name is N,N-diethyl-3-[[[2-(3-fluorophenoxy)acetyl]amino]carbamoyl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-3-[[[2-(3-fluorophenoxy)acetyl]amino]carbamoyl]benzenesulfonamide
PubChem CID2709558
Molecular FormulaC19H22FN3O5S
Molecular Weight423.47 g/mol
Exact Mass423.13
IUPAC NameN,N-diethyl-3-[[[2-(3-fluorophenoxy)acetyl]amino]carbamoyl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)NNC(=O)COc2cccc(F)c2)c1
InChIInChI=1S/C19H22FN3O5S/c1-3-23(4-2)29(26,27)17-10-5-7-14(11-17)19(25)22-21-18(24)13-28-16-9-6-8-15(20)12-16/h5-12H,3-4,13H2,1-2H3,(H,21,24)(H,22,25)
InChIKeyWZRRXVYJDVRECC-UHFFFAOYSA-N
XLogP1.70
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 51.70
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

3-[[[2-(4-fluorophenoxy)acetyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide
CID 8880057
N,N-diethyl-3-[[(3-phenylmethoxybenzoyl)amino]carbamoyl]benzenesulfonamide
CID 26654618
3-[[[2-(2,4-difluorophenoxy)acetyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide
CID 31896214
3-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamoyl]-N,N-diethylbenzenesulfonamide
CID 30476036
N,N-diethyl-3-[[[2-(2-fluorophenyl)acetyl]amino]carbamoyl]benzenesulfonamide
CID 34523393
4-chloro-3-[[[2-(3-fluorophenoxy)acetyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide
CID 3971175
N,N-diethyl-3-[(3-methylbutanoylamino)carbamoyl]benzenesulfonamide
CID 26654579
3-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamoyl]-N,N-diethylbenzenesulfonamide
CID 55486046
N-[3-(diethylsulfamoyl)phenyl]-3-fluorobenzamide
CID 4800184
N,N-diethyl-3-[[(2-naphthalen-2-ylacetyl)amino]carbamoyl]benzenesulfonamide
CID 46651853
N-[2-[2-[3-(diethylsulfamoyl)benzoyl]hydrazinyl]-2-oxoethyl]-2-fluorobenzamide
CID 34524023
3-(diethylsulfamoyl)-N-methylbenzamide
CID 47099917

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-[[[2-(3-fluorophenoxy)acetyl]amino]carbamoyl]benzenesulfonamide?
The IUPAC name of N,N-diethyl-3-[[[2-(3-fluorophenoxy)acetyl]amino]carbamoyl]benzenesulfonamide (CID 2709558) is N,N-diethyl-3-[[[2-(3-fluorophenoxy)acetyl]amino]carbamoyl]benzenesulfonamide.
What is the SMILES notation for N,N-diethyl-3-[[[2-(3-fluorophenoxy)acetyl]amino]carbamoyl]benzenesulfonamide?
The canonical SMILES for N,N-diethyl-3-[[[2-(3-fluorophenoxy)acetyl]amino]carbamoyl]benzenesulfonamide is CCN(CC)S(=O)(=O)c1cccc(C(=O)NNC(=O)COc2cccc(F)c2)c1.
What is the InChIKey of N,N-diethyl-3-[[[2-(3-fluorophenoxy)acetyl]amino]carbamoyl]benzenesulfonamide?
The InChIKey is WZRRXVYJDVRECC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O5S/c1-3-23(4-2)29(26,27)17-10-5-7-14(11-17)19(25)22-21-18(24)13-28-16-9-6-8-15(20)12-16/h5-12H,3-4,13H2,1-2H3,(H,21,24)(H,22,25).
What are the key properties of N,N-diethyl-3-[[[2-(3-fluorophenoxy)acetyl]amino]carbamoyl]benzenesulfonamide?
N,N-diethyl-3-[[[2-(3-fluorophenoxy)acetyl]amino]carbamoyl]benzenesulfonamide has a molecular weight of 423.47 g/mol, XLogP of 1.70, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-[[[2-(3-fluorophenoxy)acetyl]amino]carbamoyl]benzenesulfonamide is sourced from PubChem (CID 2709558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).