3-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamoyl]-N,N-diethylbenzenesulfonamide

C23H31N3O5S — CID 55486046

IUPAC3-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamoyl]-N,N-diethylbenzenesulfonamide
SMILESCCC(C)c1ccccc1OCC(=O)NNC(=O)c1cccc(S(=O)(=O)N(CC)CC)c1
InChIInChI=1S/C23H31N3O5S/c1-5-17(4)20-13-8-9-14-21(20)31-16-22(27)24-25-23(28)18-11-10-12-19(15-18)32(29,30)26(6-2)7-3/h8-15,17H,5-7,16H2,1-4H3,(H,24,27)(H,25,28)
InChIKeySLCMZZIAGNPLFR-UHFFFAOYSA-N
MW461.58 g/mol
LogP3.07
Rot. Bonds10

About 3-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamoyl]-N,N-diethylbenzenesulfonamide

3-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamoyl]-N,N-diethylbenzenesulfonamide (PubChem CID 55486046) has the molecular formula C23H31N3O5S and a molecular weight of 461.58 g/mol. Its IUPAC name is 3-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamoyl]-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamoyl]-N,N-diethylbenzenesulfonamide
PubChem CID55486046
Molecular FormulaC23H31N3O5S
Molecular Weight461.58 g/mol
Exact Mass461.20
IUPAC Name3-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamoyl]-N,N-diethylbenzenesulfonamide
SMILESCCC(C)c1ccccc1OCC(=O)NNC(=O)c1cccc(S(=O)(=O)N(CC)CC)c1
InChIInChI=1S/C23H31N3O5S/c1-5-17(4)20-13-8-9-14-21(20)31-16-22(27)24-25-23(28)18-11-10-12-19(15-18)32(29,30)26(6-2)7-3/h8-15,17H,5-7,16H2,1-4H3,(H,24,27)(H,25,28)
InChIKeySLCMZZIAGNPLFR-UHFFFAOYSA-N
XLogP3.07
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.58
LogP ≤ 53.07
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-[(2R)-butan-2-yl]phenyl]-3-(diethylsulfamoyl)benzamide
CID 2670766
N'-[2-(2-butan-2-ylphenoxy)acetyl]-3,4,5-triethoxybenzohydrazide
CID 55486518
3-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamoyl]-N,N-diethylbenzenesulfonamide
CID 30476036
N,N-diethyl-3-[(3-methylbutanoylamino)carbamoyl]benzenesulfonamide
CID 26654579
N,N-diethyl-3-[[[2-(3-fluorophenoxy)acetyl]amino]carbamoyl]benzenesulfonamide
CID 2709558
3-hydroxy-N'-[2-(2-propan-2-ylphenoxy)acetyl]benzohydrazide
CID 4879587
N'-[2-[2-[(2S)-butan-2-yl]phenoxy]acetyl]-4-propoxybenzohydrazide
CID 8757275
N'-[2-[2-[(2R)-butan-2-yl]phenoxy]acetyl]-4-propoxybenzohydrazide
CID 8757276
N'-[2-[2-[(2S)-butan-2-yl]phenoxy]acetyl]-4-butoxybenzohydrazide
CID 8714581
3-(diethylsulfamoyl)-N-(2-ethoxyphenyl)benzamide
CID 2591095
3-(diethylsulfamoyl)-N-(3-methylpentan-2-yl)benzamide
CID 60579922
N'-[2-(2-propan-2-ylphenoxy)acetyl]benzohydrazide
CID 922574

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamoyl]-N,N-diethylbenzenesulfonamide?
The IUPAC name of 3-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamoyl]-N,N-diethylbenzenesulfonamide (CID 55486046) is 3-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamoyl]-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 3-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamoyl]-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 3-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamoyl]-N,N-diethylbenzenesulfonamide is CCC(C)c1ccccc1OCC(=O)NNC(=O)c1cccc(S(=O)(=O)N(CC)CC)c1.
What is the InChIKey of 3-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamoyl]-N,N-diethylbenzenesulfonamide?
The InChIKey is SLCMZZIAGNPLFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O5S/c1-5-17(4)20-13-8-9-14-21(20)31-16-22(27)24-25-23(28)18-11-10-12-19(15-18)32(29,30)26(6-2)7-3/h8-15,17H,5-7,16H2,1-4H3,(H,24,27)(H,25,28).
What are the key properties of 3-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamoyl]-N,N-diethylbenzenesulfonamide?
3-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamoyl]-N,N-diethylbenzenesulfonamide has a molecular weight of 461.58 g/mol, XLogP of 3.07, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamoyl]-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 55486046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).