(2-amino-2-oxoethyl) 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate

C19H23N3O6S — CID 155796055

IUPAC(2-amino-2-oxoethyl) 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
SMILESCCCCNc1cc(C(=O)OCC(N)=O)cc(S(N)(=O)=O)c1Oc1ccccc1
InChIInChI=1S/C19H23N3O6S/c1-2-3-9-22-15-10-13(19(24)27-12-17(20)23)11-16(29(21,25)26)18(15)28-14-7-5-4-6-8-14/h4-8,10-11,22H,2-3,9,12H2,1H3,(H2,20,23)(H2,21,25,26)
InChIKeyAYSAIWSARVWWGU-UHFFFAOYSA-N
MW421.48 g/mol
LogP1.98
Rot. Bonds10

About (2-amino-2-oxoethyl) 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate

(2-amino-2-oxoethyl) 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate (PubChem CID 155796055) has the molecular formula C19H23N3O6S and a molecular weight of 421.48 g/mol. Its IUPAC name is (2-amino-2-oxoethyl) 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate.

Molecular Properties

Compound Name(2-amino-2-oxoethyl) 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
PubChem CID155796055
Molecular FormulaC19H23N3O6S
Molecular Weight421.48 g/mol
Exact Mass421.13
IUPAC Name(2-amino-2-oxoethyl) 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
SMILESCCCCNc1cc(C(=O)OCC(N)=O)cc(S(N)(=O)=O)c1Oc1ccccc1
InChIInChI=1S/C19H23N3O6S/c1-2-3-9-22-15-10-13(19(24)27-12-17(20)23)11-16(29(21,25)26)18(15)28-14-7-5-4-6-8-14/h4-8,10-11,22H,2-3,9,12H2,1H3,(H2,20,23)(H2,21,25,26)
InChIKeyAYSAIWSARVWWGU-UHFFFAOYSA-N
XLogP1.98
TPSA150.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 16657174
(2-ethoxy-2-oxoethyl) 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 155796014
acetyloxymethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 151975875
CID 131864336
CID 131864336
2-phenylethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 66628354
trimethylsilyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 91697068
3-(butylamino)-5-(2,2-dimethylpropanoyl)-2-phenoxybenzenesulfonamide
CID 157245988
3-(butylamino)-N-ethyl-4-phenoxy-5-sulfamoylbenzamide
CID 46853783
(1-ethoxy-1-oxopropan-2-yl) 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 155795919
3-(butylamino)-4-phenoxy-5-sulfamoylbenzoic acid;1-[3-(butylamino)-4-phenoxy-5-sulfamoylbenzoyl]oxyethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 158690577
O-amino 3-(butylamino)-4-phenoxy-5-sulfamoylbenzenecarbothioate
CID 163692324
1-(2-acetyloxyacetyl)oxyethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 155796054

Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxoethyl) 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate?
The IUPAC name of (2-amino-2-oxoethyl) 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate (CID 155796055) is (2-amino-2-oxoethyl) 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate.
What is the SMILES notation for (2-amino-2-oxoethyl) 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate?
The canonical SMILES for (2-amino-2-oxoethyl) 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate is CCCCNc1cc(C(=O)OCC(N)=O)cc(S(N)(=O)=O)c1Oc1ccccc1.
What is the InChIKey of (2-amino-2-oxoethyl) 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate?
The InChIKey is AYSAIWSARVWWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O6S/c1-2-3-9-22-15-10-13(19(24)27-12-17(20)23)11-16(29(21,25)26)18(15)28-14-7-5-4-6-8-14/h4-8,10-11,22H,2-3,9,12H2,1H3,(H2,20,23)(H2,21,25,26).
What are the key properties of (2-amino-2-oxoethyl) 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate?
(2-amino-2-oxoethyl) 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate has a molecular weight of 421.48 g/mol, XLogP of 1.98, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxoethyl) 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate is sourced from PubChem (CID 155796055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).