3-(butylamino)-N-ethyl-4-phenoxy-5-sulfamoylbenzamide

C19H25N3O4S — CID 46853783

IUPAC3-(butylamino)-N-ethyl-4-phenoxy-5-sulfamoylbenzamide
SMILESCCCCNc1cc(C(=O)NCC)cc(S(N)(=O)=O)c1Oc1ccccc1
InChIInChI=1S/C19H25N3O4S/c1-3-5-11-22-16-12-14(19(23)21-4-2)13-17(27(20,24)25)18(16)26-15-9-7-6-8-10-15/h6-10,12-13,22H,3-5,11H2,1-2H3,(H,21,23)(H2,20,24,25)
InChIKeyVPBGWZPSKGTIMC-UHFFFAOYSA-N
MW391.49 g/mol
LogP3.09
Rot. Bonds9

About 3-(butylamino)-N-ethyl-4-phenoxy-5-sulfamoylbenzamide

3-(butylamino)-N-ethyl-4-phenoxy-5-sulfamoylbenzamide (PubChem CID 46853783) has the molecular formula C19H25N3O4S and a molecular weight of 391.49 g/mol. Its IUPAC name is 3-(butylamino)-N-ethyl-4-phenoxy-5-sulfamoylbenzamide.

Molecular Properties

Compound Name3-(butylamino)-N-ethyl-4-phenoxy-5-sulfamoylbenzamide
PubChem CID46853783
Molecular FormulaC19H25N3O4S
Molecular Weight391.49 g/mol
Exact Mass391.16
IUPAC Name3-(butylamino)-N-ethyl-4-phenoxy-5-sulfamoylbenzamide
SMILESCCCCNc1cc(C(=O)NCC)cc(S(N)(=O)=O)c1Oc1ccccc1
InChIInChI=1S/C19H25N3O4S/c1-3-5-11-22-16-12-14(19(23)21-4-2)13-17(27(20,24)25)18(16)26-15-9-7-6-8-10-15/h6-10,12-13,22H,3-5,11H2,1-2H3,(H,21,23)(H2,20,24,25)
InChIKeyVPBGWZPSKGTIMC-UHFFFAOYSA-N
XLogP3.09
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 131864336
CID 131864336
methyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 16657174
3-(butylamino)-5-(2,2-dimethylpropanoyl)-2-phenoxybenzenesulfonamide
CID 157245988
O-amino 3-(butylamino)-4-phenoxy-5-sulfamoylbenzenecarbothioate
CID 163692324
trimethylsilyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 91697068
(2-amino-2-oxoethyl) 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 155796055
acetyloxymethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 151975875
2-phenylethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 66628354
(2-ethoxy-2-oxoethyl) 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 155796014
3-(butylamino)-4-phenoxy-5-sulfamoylbenzoic acid;1-[3-(butylamino)-4-phenoxy-5-sulfamoylbenzoyl]oxyethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 158690577
(1-ethoxy-1-oxopropan-2-yl) 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 155795919
3-(butylamino)-5-(3,5-dimethylpyrazole-1-carbonyl)-2-phenoxybenzenesulfonamide
CID 171354301

Frequently Asked Questions

What is the IUPAC name of 3-(butylamino)-N-ethyl-4-phenoxy-5-sulfamoylbenzamide?
The IUPAC name of 3-(butylamino)-N-ethyl-4-phenoxy-5-sulfamoylbenzamide (CID 46853783) is 3-(butylamino)-N-ethyl-4-phenoxy-5-sulfamoylbenzamide.
What is the SMILES notation for 3-(butylamino)-N-ethyl-4-phenoxy-5-sulfamoylbenzamide?
The canonical SMILES for 3-(butylamino)-N-ethyl-4-phenoxy-5-sulfamoylbenzamide is CCCCNc1cc(C(=O)NCC)cc(S(N)(=O)=O)c1Oc1ccccc1.
What is the InChIKey of 3-(butylamino)-N-ethyl-4-phenoxy-5-sulfamoylbenzamide?
The InChIKey is VPBGWZPSKGTIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4S/c1-3-5-11-22-16-12-14(19(23)21-4-2)13-17(27(20,24)25)18(16)26-15-9-7-6-8-10-15/h6-10,12-13,22H,3-5,11H2,1-2H3,(H,21,23)(H2,20,24,25).
What are the key properties of 3-(butylamino)-N-ethyl-4-phenoxy-5-sulfamoylbenzamide?
3-(butylamino)-N-ethyl-4-phenoxy-5-sulfamoylbenzamide has a molecular weight of 391.49 g/mol, XLogP of 3.09, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butylamino)-N-ethyl-4-phenoxy-5-sulfamoylbenzamide is sourced from PubChem (CID 46853783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).