3-(dibutylamino)-5-[3-(dimethylamino)propylsulfamoyl]-4-phenoxybenzoic acid;3-(dibutylamino)-5-methylsulfonyl-4-phenoxybenzoic acid;3-(dibutylamino)-4-phenoxy-5-(phenylsulfamoyl)benzoic acid;3-(dibutylamino)-4-phenoxy-5-(sulfamoylamino)benzoic acid

C96H129N9O20S4 — CID 162164212

IUPAC3-(dibutylamino)-5-[3-(dimethylamino)propylsulfamoyl]-4-phenoxybenzoic acid;3-(dibutylamino)-5-methylsulfonyl-4-phenoxybenzoic acid;3-(dibutylamino)-4-phenoxy-5-(phenylsulfamoyl)benzoic acid;3-(dibutylamino)-4-phenoxy-5-(sulfamoylamino)benzoic acid
SMILESCCCCN(CCCC)c1cc(C(=O)O)cc(NS(N)(=O)=O)c1Oc1ccccc1.CCCCN(CCCC)c1cc(C(=O)O)cc(S(=O)(=O)NCCCN(C)C)c1Oc1ccccc1.CCCCN(CCCC)c1cc(C(=O)O)cc(S(=O)(=O)Nc2ccccc2)c1Oc1ccccc1.CCCCN(CCCC)c1cc(C(=O)O)cc(S(C)(=O)=O)c1Oc1ccccc1
InChIInChI=1S/C27H32N2O5S.C26H39N3O5S.C22H29NO5S.C21H29N3O5S/c1-3-5-17-29(18-6-4-2)24-19-21(27(30)31)20-25(26(24)34-23-15-11-8-12-16-23)35(32,33)28-22-13-9-7-10-14-22;1-5-7-17-29(18-8-6-2)23-19-21(26(30)31)20-24(25(23)34-22-13-10-9-11-14-22)35(32,33)27-15-12-16-28(3)4;1-4-6-13-23(14-7-5-2)19-15-17(22(24)25)16-20(29(3,26)27)21(19)28-18-11-9-8-10-12-18;1-3-5-12-24(13-6-4-2)19-15-16(21(25)26)14-18(23-30(22,27)28)20(19)29-17-10-8-7-9-11-17/h7-16,19-20,28H,3-6,17-18H2,1-2H3,(H,30,31);9-11,13-14,19-20,27H,5-8,12,15-18H2,1-4H3,(H,30,31);8-12,15-16H,4-7,13-14H2,1-3H3,(H,24,25);7-11,14-15,23H,3-6,12-13H2,1-2H3,(H,25,26)(H2,22,27,28)
InChIKeyZMXGTFGIYQOIPN-UHFFFAOYSA-N
MW1857.40 g/mol
LogP20.38
Rot. Bonds52

About 3-(dibutylamino)-5-[3-(dimethylamino)propylsulfamoyl]-4-phenoxybenzoic acid;3-(dibutylamino)-5-methylsulfonyl-4-phenoxybenzoic acid;3-(dibutylamino)-4-phenoxy-5-(phenylsulfamoyl)benzoic acid;3-(dibutylamino)-4-phenoxy-5-(sulfamoylamino)benzoic acid

3-(dibutylamino)-5-[3-(dimethylamino)propylsulfamoyl]-4-phenoxybenzoic acid;3-(dibutylamino)-5-methylsulfonyl-4-phenoxybenzoic acid;3-(dibutylamino)-4-phenoxy-5-(phenylsulfamoyl)benzoic acid;3-(dibutylamino)-4-phenoxy-5-(sulfamoylamino)benzoic acid (PubChem CID 162164212) has the molecular formula C96H129N9O20S4 and a molecular weight of 1857.40 g/mol. Its IUPAC name is 3-(dibutylamino)-5-[3-(dimethylamino)propylsulfamoyl]-4-phenoxybenzoic acid;3-(dibutylamino)-5-methylsulfonyl-4-phenoxybenzoic acid;3-(dibutylamino)-4-phenoxy-5-(phenylsulfamoyl)benzoic acid;3-(dibutylamino)-4-phenoxy-5-(sulfamoylamino)benzoic acid.

Molecular Properties

Compound Name3-(dibutylamino)-5-[3-(dimethylamino)propylsulfamoyl]-4-phenoxybenzoic acid;3-(dibutylamino)-5-methylsulfonyl-4-phenoxybenzoic acid;3-(dibutylamino)-4-phenoxy-5-(phenylsulfamoyl)benzoic acid;3-(dibutylamino)-4-phenoxy-5-(sulfamoylamino)benzoic acid
PubChem CID162164212
Molecular FormulaC96H129N9O20S4
Molecular Weight1857.40 g/mol
Exact Mass1855.82
IUPAC Name3-(dibutylamino)-5-[3-(dimethylamino)propylsulfamoyl]-4-phenoxybenzoic acid;3-(dibutylamino)-5-methylsulfonyl-4-phenoxybenzoic acid;3-(dibutylamino)-4-phenoxy-5-(phenylsulfamoyl)benzoic acid;3-(dibutylamino)-4-phenoxy-5-(sulfamoylamino)benzoic acid
SMILESCCCCN(CCCC)c1cc(C(=O)O)cc(NS(N)(=O)=O)c1Oc1ccccc1.CCCCN(CCCC)c1cc(C(=O)O)cc(S(=O)(=O)NCCCN(C)C)c1Oc1ccccc1.CCCCN(CCCC)c1cc(C(=O)O)cc(S(=O)(=O)Nc2ccccc2)c1Oc1ccccc1.CCCCN(CCCC)c1cc(C(=O)O)cc(S(C)(=O)=O)c1Oc1ccccc1
InChIInChI=1S/C27H32N2O5S.C26H39N3O5S.C22H29NO5S.C21H29N3O5S/c1-3-5-17-29(18-6-4-2)24-19-21(27(30)31)20-25(26(24)34-23-15-11-8-12-16-23)35(32,33)28-22-13-9-7-10-14-22;1-5-7-17-29(18-8-6-2)23-19-21(26(30)31)20-24(25(23)34-22-13-10-9-11-14-22)35(32,33)27-15-12-16-28(3)4;1-4-6-13-23(14-7-5-2)19-15-17(22(24)25)16-20(29(3,26)27)21(19)28-18-11-9-8-10-12-18;1-3-5-12-24(13-6-4-2)19-15-16(21(25)26)14-18(23-30(22,27)28)20(19)29-17-10-8-7-9-11-17/h7-16,19-20,28H,3-6,17-18H2,1-2H3,(H,30,31);9-11,13-14,19-20,27H,5-8,12,15-18H2,1-4H3,(H,30,31);8-12,15-16H,4-7,13-14H2,1-3H3,(H,24,25);7-11,14-15,23H,3-6,12-13H2,1-2H3,(H,25,26)(H2,22,27,28)
InChIKeyZMXGTFGIYQOIPN-UHFFFAOYSA-N
XLogP20.38
TPSA400.99 Ų
H-Bond Donors8
H-Bond Acceptors21
Rotatable Bonds52
Heavy Atoms129
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001857.40
LogP ≤ 520.38
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 3-(dibutylamino)-5-[3-(dimethylamino)propylsulfamoyl]-4-phenoxybenzoic acid;3-(dibutylamino)-5-methylsulfonyl-4-phenoxybenzoic acid;3-(dibutylamino)-4-phenoxy-5-(phenylsulfamoyl)benzoic acid;3-(dibutylamino)-4-phenoxy-5-(sulfamoylamino)benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(dibutylamino)-5-[3-(dimethylamino)propylsulfamoyl]-4-phenoxybenzoic acid;3-(dibutylamino)-5-methylsulfonyl-4-phenoxybenzoic acid;3-(dibutylamino)-4-phenoxy-5-(phenylsulfamoyl)benzoic acid;3-(dibutylamino)-4-phenoxy-5-(sulfamoylamino)benzoic acid?
The IUPAC name of 3-(dibutylamino)-5-[3-(dimethylamino)propylsulfamoyl]-4-phenoxybenzoic acid;3-(dibutylamino)-5-methylsulfonyl-4-phenoxybenzoic acid;3-(dibutylamino)-4-phenoxy-5-(phenylsulfamoyl)benzoic acid;3-(dibutylamino)-4-phenoxy-5-(sulfamoylamino)benzoic acid (CID 162164212) is 3-(dibutylamino)-5-[3-(dimethylamino)propylsulfamoyl]-4-phenoxybenzoic acid;3-(dibutylamino)-5-methylsulfonyl-4-phenoxybenzoic acid;3-(dibutylamino)-4-phenoxy-5-(phenylsulfamoyl)benzoic acid;3-(dibutylamino)-4-phenoxy-5-(sulfamoylamino)benzoic acid.
What is the SMILES notation for 3-(dibutylamino)-5-[3-(dimethylamino)propylsulfamoyl]-4-phenoxybenzoic acid;3-(dibutylamino)-5-methylsulfonyl-4-phenoxybenzoic acid;3-(dibutylamino)-4-phenoxy-5-(phenylsulfamoyl)benzoic acid;3-(dibutylamino)-4-phenoxy-5-(sulfamoylamino)benzoic acid?
The canonical SMILES for 3-(dibutylamino)-5-[3-(dimethylamino)propylsulfamoyl]-4-phenoxybenzoic acid;3-(dibutylamino)-5-methylsulfonyl-4-phenoxybenzoic acid;3-(dibutylamino)-4-phenoxy-5-(phenylsulfamoyl)benzoic acid;3-(dibutylamino)-4-phenoxy-5-(sulfamoylamino)benzoic acid is CCCCN(CCCC)c1cc(C(=O)O)cc(NS(N)(=O)=O)c1Oc1ccccc1.CCCCN(CCCC)c1cc(C(=O)O)cc(S(=O)(=O)NCCCN(C)C)c1Oc1ccccc1.CCCCN(CCCC)c1cc(C(=O)O)cc(S(=O)(=O)Nc2ccccc2)c1Oc1ccccc1.CCCCN(CCCC)c1cc(C(=O)O)cc(S(C)(=O)=O)c1Oc1ccccc1.
What is the InChIKey of 3-(dibutylamino)-5-[3-(dimethylamino)propylsulfamoyl]-4-phenoxybenzoic acid;3-(dibutylamino)-5-methylsulfonyl-4-phenoxybenzoic acid;3-(dibutylamino)-4-phenoxy-5-(phenylsulfamoyl)benzoic acid;3-(dibutylamino)-4-phenoxy-5-(sulfamoylamino)benzoic acid?
The InChIKey is ZMXGTFGIYQOIPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O5S.C26H39N3O5S.C22H29NO5S.C21H29N3O5S/c1-3-5-17-29(18-6-4-2)24-19-21(27(30)31)20-25(26(24)34-23-15-11-8-12-16-23)35(32,33)28-22-13-9-7-10-14-22;1-5-7-17-29(18-8-6-2)23-19-21(26(30)31)20-24(25(23)34-22-13-10-9-11-14-22)35(32,33)27-15-12-16-28(3)4;1-4-6-13-23(14-7-5-2)19-15-17(22(24)25)16-20(29(3,26)27)21(19)28-18-11-9-8-10-12-18;1-3-5-12-24(13-6-4-2)19-15-16(21(25)26)14-18(23-30(22,27)28)20(19)29-17-10-8-7-9-11-17/h7-16,19-20,28H,3-6,17-18H2,1-2H3,(H,30,31);9-11,13-14,19-20,27H,5-8,12,15-18H2,1-4H3,(H,30,31);8-12,15-16H,4-7,13-14H2,1-3H3,(H,24,25);7-11,14-15,23H,3-6,12-13H2,1-2H3,(H,25,26)(H2,22,27,28).
What are the key properties of 3-(dibutylamino)-5-[3-(dimethylamino)propylsulfamoyl]-4-phenoxybenzoic acid;3-(dibutylamino)-5-methylsulfonyl-4-phenoxybenzoic acid;3-(dibutylamino)-4-phenoxy-5-(phenylsulfamoyl)benzoic acid;3-(dibutylamino)-4-phenoxy-5-(sulfamoylamino)benzoic acid?
3-(dibutylamino)-5-[3-(dimethylamino)propylsulfamoyl]-4-phenoxybenzoic acid;3-(dibutylamino)-5-methylsulfonyl-4-phenoxybenzoic acid;3-(dibutylamino)-4-phenoxy-5-(phenylsulfamoyl)benzoic acid;3-(dibutylamino)-4-phenoxy-5-(sulfamoylamino)benzoic acid has a molecular weight of 1857.40 g/mol, XLogP of 20.38, 52 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dibutylamino)-5-[3-(dimethylamino)propylsulfamoyl]-4-phenoxybenzoic acid;3-(dibutylamino)-5-methylsulfonyl-4-phenoxybenzoic acid;3-(dibutylamino)-4-phenoxy-5-(phenylsulfamoyl)benzoic acid;3-(dibutylamino)-4-phenoxy-5-(sulfamoylamino)benzoic acid is sourced from PubChem (CID 162164212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).