3-amino-4-phenoxy-5-sulfamoylbenzoic acid;butyl 3-amino-4-phenoxy-5-sulfamoylbenzoate

C30H32N4O10S2 — CID 160510007

IUPAC3-amino-4-phenoxy-5-sulfamoylbenzoic acid;butyl 3-amino-4-phenoxy-5-sulfamoylbenzoate
SMILESCCCCOC(=O)c1cc(N)c(Oc2ccccc2)c(S(N)(=O)=O)c1.Nc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1
InChIInChI=1S/C17H20N2O5S.C13H12N2O5S/c1-2-3-9-23-17(20)12-10-14(18)16(15(11-12)25(19,21)22)24-13-7-5-4-6-8-13;14-10-6-8(13(16)17)7-11(21(15,18)19)12(10)20-9-4-2-1-3-5-9/h4-8,10-11H,2-3,9,18H2,1H3,(H2,19,21,22);1-7H,14H2,(H,16,17)(H2,15,18,19)
InChIKeyQSXPMYWNDFFRTK-UHFFFAOYSA-N
MW672.74 g/mol
LogP4.07
Rot. Bonds11

About 3-amino-4-phenoxy-5-sulfamoylbenzoic acid;butyl 3-amino-4-phenoxy-5-sulfamoylbenzoate

3-amino-4-phenoxy-5-sulfamoylbenzoic acid;butyl 3-amino-4-phenoxy-5-sulfamoylbenzoate (PubChem CID 160510007) has the molecular formula C30H32N4O10S2 and a molecular weight of 672.74 g/mol. Its IUPAC name is 3-amino-4-phenoxy-5-sulfamoylbenzoic acid;butyl 3-amino-4-phenoxy-5-sulfamoylbenzoate.

Molecular Properties

Compound Name3-amino-4-phenoxy-5-sulfamoylbenzoic acid;butyl 3-amino-4-phenoxy-5-sulfamoylbenzoate
PubChem CID160510007
Molecular FormulaC30H32N4O10S2
Molecular Weight672.74 g/mol
Exact Mass672.16
IUPAC Name3-amino-4-phenoxy-5-sulfamoylbenzoic acid;butyl 3-amino-4-phenoxy-5-sulfamoylbenzoate
SMILESCCCCOC(=O)c1cc(N)c(Oc2ccccc2)c(S(N)(=O)=O)c1.Nc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1
InChIInChI=1S/C17H20N2O5S.C13H12N2O5S/c1-2-3-9-23-17(20)12-10-14(18)16(15(11-12)25(19,21)22)24-13-7-5-4-6-8-13;14-10-6-8(13(16)17)7-11(21(15,18)19)12(10)20-9-4-2-1-3-5-9/h4-8,10-11H,2-3,9,18H2,1H3,(H2,19,21,22);1-7H,14H2,(H,16,17)(H2,15,18,19)
InChIKeyQSXPMYWNDFFRTK-UHFFFAOYSA-N
XLogP4.07
TPSA254.42 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.74
LogP ≤ 54.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

3-[bis(1,1-dideuteriobutyl)amino]-4-phenoxy-5-sulfamoylbenzoic acid
CID 71618345
CID 131864336
CID 131864336
2-phenylethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 66628354
3-(butylamino)-4-phenoxy-5-sulfamoylbenzoic acid;1-[3-(butylamino)-4-phenoxy-5-sulfamoylbenzoyl]oxyethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 158690577
methyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 16657174
(2-amino-2-oxoethyl) 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 155796055
acetyloxymethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 151975875
4-phenoxy-3-sulfamoyl-5-(1,3,3-trideuteriobutylamino)benzoic acid
CID 59827073
(2-ethoxy-2-oxoethyl) 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 155796014
propanoyloxymethyl 3-(dibutylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 58033689
3-(2-methoxyethylamino)-4-phenoxy-5-sulfamoylbenzoic acid
CID 21499028
3-(butylamino)-5-(2,2-dimethylpropanoyl)-2-phenoxybenzenesulfonamide
CID 157245988

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-phenoxy-5-sulfamoylbenzoic acid;butyl 3-amino-4-phenoxy-5-sulfamoylbenzoate?
The IUPAC name of 3-amino-4-phenoxy-5-sulfamoylbenzoic acid;butyl 3-amino-4-phenoxy-5-sulfamoylbenzoate (CID 160510007) is 3-amino-4-phenoxy-5-sulfamoylbenzoic acid;butyl 3-amino-4-phenoxy-5-sulfamoylbenzoate.
What is the SMILES notation for 3-amino-4-phenoxy-5-sulfamoylbenzoic acid;butyl 3-amino-4-phenoxy-5-sulfamoylbenzoate?
The canonical SMILES for 3-amino-4-phenoxy-5-sulfamoylbenzoic acid;butyl 3-amino-4-phenoxy-5-sulfamoylbenzoate is CCCCOC(=O)c1cc(N)c(Oc2ccccc2)c(S(N)(=O)=O)c1.Nc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1.
What is the InChIKey of 3-amino-4-phenoxy-5-sulfamoylbenzoic acid;butyl 3-amino-4-phenoxy-5-sulfamoylbenzoate?
The InChIKey is QSXPMYWNDFFRTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5S.C13H12N2O5S/c1-2-3-9-23-17(20)12-10-14(18)16(15(11-12)25(19,21)22)24-13-7-5-4-6-8-13;14-10-6-8(13(16)17)7-11(21(15,18)19)12(10)20-9-4-2-1-3-5-9/h4-8,10-11H,2-3,9,18H2,1H3,(H2,19,21,22);1-7H,14H2,(H,16,17)(H2,15,18,19).
What are the key properties of 3-amino-4-phenoxy-5-sulfamoylbenzoic acid;butyl 3-amino-4-phenoxy-5-sulfamoylbenzoate?
3-amino-4-phenoxy-5-sulfamoylbenzoic acid;butyl 3-amino-4-phenoxy-5-sulfamoylbenzoate has a molecular weight of 672.74 g/mol, XLogP of 4.07, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-phenoxy-5-sulfamoylbenzoic acid;butyl 3-amino-4-phenoxy-5-sulfamoylbenzoate is sourced from PubChem (CID 160510007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).