3-(butylamino)-4-phenoxy-5-sulfamoylbenzoic acid;1-[3-(butylamino)-4-phenoxy-5-sulfamoylbenzoyl]oxyethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate

C53H62N6O15S3 — CID 158690577

IUPAC3-(butylamino)-4-phenoxy-5-sulfamoylbenzoic acid;1-[3-(butylamino)-4-phenoxy-5-sulfamoylbenzoyl]oxyethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
SMILESCCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1.CCCCNc1cc(C(=O)OC(C)OC(=O)c2cc(NCCCC)c(Oc3ccccc3)c(S(N)(=O)=O)c2)cc(S(N)(=O)=O)c1Oc1ccccc1
InChIInChI=1S/C36H42N4O10S2.C17H20N2O5S/c1-4-6-18-39-29-20-25(22-31(51(37,43)44)33(29)49-27-14-10-8-11-15-27)35(41)47-24(3)48-36(42)26-21-30(40-19-7-5-2)34(32(23-26)52(38,45)46)50-28-16-12-9-13-17-28;1-2-3-9-19-14-10-12(17(20)21)11-15(25(18,22)23)16(14)24-13-7-5-4-6-8-13/h8-17,20-24,39-40H,4-7,18-19H2,1-3H3,(H2,37,43,44)(H2,38,45,46);4-8,10-11,19H,2-3,9H2,1H3,(H,20,21)(H2,18,22,23)
InChIKeyIGHJNARFUHTKEP-UHFFFAOYSA-N
MW1119.31 g/mol
LogP9.39
Rot. Bonds26

About 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoic acid;1-[3-(butylamino)-4-phenoxy-5-sulfamoylbenzoyl]oxyethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate

3-(butylamino)-4-phenoxy-5-sulfamoylbenzoic acid;1-[3-(butylamino)-4-phenoxy-5-sulfamoylbenzoyl]oxyethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate (PubChem CID 158690577) has the molecular formula C53H62N6O15S3 and a molecular weight of 1119.31 g/mol. Its IUPAC name is 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoic acid;1-[3-(butylamino)-4-phenoxy-5-sulfamoylbenzoyl]oxyethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate.

Molecular Properties

Compound Name3-(butylamino)-4-phenoxy-5-sulfamoylbenzoic acid;1-[3-(butylamino)-4-phenoxy-5-sulfamoylbenzoyl]oxyethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
PubChem CID158690577
Molecular FormulaC53H62N6O15S3
Molecular Weight1119.31 g/mol
Exact Mass1118.34
IUPAC Name3-(butylamino)-4-phenoxy-5-sulfamoylbenzoic acid;1-[3-(butylamino)-4-phenoxy-5-sulfamoylbenzoyl]oxyethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
SMILESCCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1.CCCCNc1cc(C(=O)OC(C)OC(=O)c2cc(NCCCC)c(Oc3ccccc3)c(S(N)(=O)=O)c2)cc(S(N)(=O)=O)c1Oc1ccccc1
InChIInChI=1S/C36H42N4O10S2.C17H20N2O5S/c1-4-6-18-39-29-20-25(22-31(51(37,43)44)33(29)49-27-14-10-8-11-15-27)35(41)47-24(3)48-36(42)26-21-30(40-19-7-5-2)34(32(23-26)52(38,45)46)50-28-16-12-9-13-17-28;1-2-3-9-19-14-10-12(17(20)21)11-15(25(18,22)23)16(14)24-13-7-5-4-6-8-13/h8-17,20-24,39-40H,4-7,18-19H2,1-3H3,(H2,37,43,44)(H2,38,45,46);4-8,10-11,19H,2-3,9H2,1H3,(H,20,21)(H2,18,22,23)
InChIKeyIGHJNARFUHTKEP-UHFFFAOYSA-N
XLogP9.39
TPSA334.16 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds26
Heavy Atoms77
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001119.31
LogP ≤ 59.39
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

CID 131864336
CID 131864336
1-(2-acetyloxyacetyl)oxyethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 155796054
(1-ethoxy-1-oxopropan-2-yl) 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 155795919
methyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 16657174
3-(butylamino)-5-(2,2-dimethylpropanoyl)-2-phenoxybenzenesulfonamide
CID 157245988
(2-amino-2-oxoethyl) 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 155796055
trimethylsilyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 91697068
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)-N-ethyl-4-phenoxy-5-sulfamoylbenzamide
CID 46853783
3-(butylamino)-5-(tert-butylsulfamoyl)-4-phenoxybenzoic acid
CID 167435450

Frequently Asked Questions

What is the IUPAC name of 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoic acid;1-[3-(butylamino)-4-phenoxy-5-sulfamoylbenzoyl]oxyethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate?
The IUPAC name of 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoic acid;1-[3-(butylamino)-4-phenoxy-5-sulfamoylbenzoyl]oxyethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate (CID 158690577) is 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoic acid;1-[3-(butylamino)-4-phenoxy-5-sulfamoylbenzoyl]oxyethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate.
What is the SMILES notation for 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoic acid;1-[3-(butylamino)-4-phenoxy-5-sulfamoylbenzoyl]oxyethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate?
The canonical SMILES for 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoic acid;1-[3-(butylamino)-4-phenoxy-5-sulfamoylbenzoyl]oxyethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate is CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1.CCCCNc1cc(C(=O)OC(C)OC(=O)c2cc(NCCCC)c(Oc3ccccc3)c(S(N)(=O)=O)c2)cc(S(N)(=O)=O)c1Oc1ccccc1.
What is the InChIKey of 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoic acid;1-[3-(butylamino)-4-phenoxy-5-sulfamoylbenzoyl]oxyethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate?
The InChIKey is IGHJNARFUHTKEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N4O10S2.C17H20N2O5S/c1-4-6-18-39-29-20-25(22-31(51(37,43)44)33(29)49-27-14-10-8-11-15-27)35(41)47-24(3)48-36(42)26-21-30(40-19-7-5-2)34(32(23-26)52(38,45)46)50-28-16-12-9-13-17-28;1-2-3-9-19-14-10-12(17(20)21)11-15(25(18,22)23)16(14)24-13-7-5-4-6-8-13/h8-17,20-24,39-40H,4-7,18-19H2,1-3H3,(H2,37,43,44)(H2,38,45,46);4-8,10-11,19H,2-3,9H2,1H3,(H,20,21)(H2,18,22,23).
What are the key properties of 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoic acid;1-[3-(butylamino)-4-phenoxy-5-sulfamoylbenzoyl]oxyethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate?
3-(butylamino)-4-phenoxy-5-sulfamoylbenzoic acid;1-[3-(butylamino)-4-phenoxy-5-sulfamoylbenzoyl]oxyethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate has a molecular weight of 1119.31 g/mol, XLogP of 9.39, 26 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoic acid;1-[3-(butylamino)-4-phenoxy-5-sulfamoylbenzoyl]oxyethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate is sourced from PubChem (CID 158690577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).