N-[3-(benzimidazol-1-yl)phenyl]-3-imidazol-1-ylbenzenesulfonamide;4-[[3-(benzimidazol-1-yl)phenyl]sulfamoyl]-2-imidazol-1-ylbenzoic acid;N-[3-(benzimidazol-1-yl)phenyl]-3,4,5-trimethoxybenzenesulfonamide

C67H55N13O11S3 — CID 158320321

IUPACN-[3-(benzimidazol-1-yl)phenyl]-3-imidazol-1-ylbenzenesulfonamide;4-[[3-(benzimidazol-1-yl)phenyl]sulfamoyl]-2-imidazol-1-ylbenzoic acid;N-[3-(benzimidazol-1-yl)phenyl]-3,4,5-trimethoxybenzenesulfonamide
SMILESCOc1cc(S(=O)(=O)Nc2cccc(-n3cnc4ccccc43)c2)cc(OC)c1OC.O=C(O)c1ccc(S(=O)(=O)Nc2cccc(-n3cnc4ccccc43)c2)cc1-n1ccnc1.O=S(=O)(Nc1cccc(-n2cnc3ccccc32)c1)c1cccc(-n2ccnc2)c1
InChIInChI=1S/C23H17N5O4S.C22H17N5O2S.C22H21N3O5S/c29-23(30)19-9-8-18(13-22(19)27-11-10-24-14-27)33(31,32)26-16-4-3-5-17(12-16)28-15-25-20-6-1-2-7-21(20)28;28-30(29,20-8-4-6-18(14-20)26-12-11-23-15-26)25-17-5-3-7-19(13-17)27-16-24-21-9-1-2-10-22(21)27;1-28-20-12-17(13-21(29-2)22(20)30-3)31(26,27)24-15-7-6-8-16(11-15)25-14-23-18-9-4-5-10-19(18)25/h1-15,26H,(H,29,30);1-16,25H;4-14,24H,1-3H3
InChIKeyGOTNVPSYILEXJZ-UHFFFAOYSA-N
MW1314.46 g/mol
LogP11.57
Rot. Bonds18

About N-[3-(benzimidazol-1-yl)phenyl]-3-imidazol-1-ylbenzenesulfonamide;4-[[3-(benzimidazol-1-yl)phenyl]sulfamoyl]-2-imidazol-1-ylbenzoic acid;N-[3-(benzimidazol-1-yl)phenyl]-3,4,5-trimethoxybenzenesulfonamide

N-[3-(benzimidazol-1-yl)phenyl]-3-imidazol-1-ylbenzenesulfonamide;4-[[3-(benzimidazol-1-yl)phenyl]sulfamoyl]-2-imidazol-1-ylbenzoic acid;N-[3-(benzimidazol-1-yl)phenyl]-3,4,5-trimethoxybenzenesulfonamide (PubChem CID 158320321) has the molecular formula C67H55N13O11S3 and a molecular weight of 1314.46 g/mol. Its IUPAC name is N-[3-(benzimidazol-1-yl)phenyl]-3-imidazol-1-ylbenzenesulfonamide;4-[[3-(benzimidazol-1-yl)phenyl]sulfamoyl]-2-imidazol-1-ylbenzoic acid;N-[3-(benzimidazol-1-yl)phenyl]-3,4,5-trimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(benzimidazol-1-yl)phenyl]-3-imidazol-1-ylbenzenesulfonamide;4-[[3-(benzimidazol-1-yl)phenyl]sulfamoyl]-2-imidazol-1-ylbenzoic acid;N-[3-(benzimidazol-1-yl)phenyl]-3,4,5-trimethoxybenzenesulfonamide
PubChem CID158320321
Molecular FormulaC67H55N13O11S3
Molecular Weight1314.46 g/mol
Exact Mass1313.33
IUPAC NameN-[3-(benzimidazol-1-yl)phenyl]-3-imidazol-1-ylbenzenesulfonamide;4-[[3-(benzimidazol-1-yl)phenyl]sulfamoyl]-2-imidazol-1-ylbenzoic acid;N-[3-(benzimidazol-1-yl)phenyl]-3,4,5-trimethoxybenzenesulfonamide
SMILESCOc1cc(S(=O)(=O)Nc2cccc(-n3cnc4ccccc43)c2)cc(OC)c1OC.O=C(O)c1ccc(S(=O)(=O)Nc2cccc(-n3cnc4ccccc43)c2)cc1-n1ccnc1.O=S(=O)(Nc1cccc(-n2cnc3ccccc32)c1)c1cccc(-n2ccnc2)c1
InChIInChI=1S/C23H17N5O4S.C22H17N5O2S.C22H21N3O5S/c29-23(30)19-9-8-18(13-22(19)27-11-10-24-14-27)33(31,32)26-16-4-3-5-17(12-16)28-15-25-20-6-1-2-7-21(20)28;28-30(29,20-8-4-6-18(14-20)26-12-11-23-15-26)25-17-5-3-7-19(13-17)27-16-24-21-9-1-2-10-22(21)27;1-28-20-12-17(13-21(29-2)22(20)30-3)31(26,27)24-15-7-6-8-16(11-15)25-14-23-18-9-4-5-10-19(18)25/h1-15,26H,(H,29,30);1-16,25H;4-14,24H,1-3H3
InChIKeyGOTNVPSYILEXJZ-UHFFFAOYSA-N
XLogP11.57
TPSA292.60 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds18
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001314.46
LogP ≤ 511.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

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Frequently Asked Questions

What is the IUPAC name of N-[3-(benzimidazol-1-yl)phenyl]-3-imidazol-1-ylbenzenesulfonamide;4-[[3-(benzimidazol-1-yl)phenyl]sulfamoyl]-2-imidazol-1-ylbenzoic acid;N-[3-(benzimidazol-1-yl)phenyl]-3,4,5-trimethoxybenzenesulfonamide?
The IUPAC name of N-[3-(benzimidazol-1-yl)phenyl]-3-imidazol-1-ylbenzenesulfonamide;4-[[3-(benzimidazol-1-yl)phenyl]sulfamoyl]-2-imidazol-1-ylbenzoic acid;N-[3-(benzimidazol-1-yl)phenyl]-3,4,5-trimethoxybenzenesulfonamide (CID 158320321) is N-[3-(benzimidazol-1-yl)phenyl]-3-imidazol-1-ylbenzenesulfonamide;4-[[3-(benzimidazol-1-yl)phenyl]sulfamoyl]-2-imidazol-1-ylbenzoic acid;N-[3-(benzimidazol-1-yl)phenyl]-3,4,5-trimethoxybenzenesulfonamide.
What is the SMILES notation for N-[3-(benzimidazol-1-yl)phenyl]-3-imidazol-1-ylbenzenesulfonamide;4-[[3-(benzimidazol-1-yl)phenyl]sulfamoyl]-2-imidazol-1-ylbenzoic acid;N-[3-(benzimidazol-1-yl)phenyl]-3,4,5-trimethoxybenzenesulfonamide?
The canonical SMILES for N-[3-(benzimidazol-1-yl)phenyl]-3-imidazol-1-ylbenzenesulfonamide;4-[[3-(benzimidazol-1-yl)phenyl]sulfamoyl]-2-imidazol-1-ylbenzoic acid;N-[3-(benzimidazol-1-yl)phenyl]-3,4,5-trimethoxybenzenesulfonamide is COc1cc(S(=O)(=O)Nc2cccc(-n3cnc4ccccc43)c2)cc(OC)c1OC.O=C(O)c1ccc(S(=O)(=O)Nc2cccc(-n3cnc4ccccc43)c2)cc1-n1ccnc1.O=S(=O)(Nc1cccc(-n2cnc3ccccc32)c1)c1cccc(-n2ccnc2)c1.
What is the InChIKey of N-[3-(benzimidazol-1-yl)phenyl]-3-imidazol-1-ylbenzenesulfonamide;4-[[3-(benzimidazol-1-yl)phenyl]sulfamoyl]-2-imidazol-1-ylbenzoic acid;N-[3-(benzimidazol-1-yl)phenyl]-3,4,5-trimethoxybenzenesulfonamide?
The InChIKey is GOTNVPSYILEXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N5O4S.C22H17N5O2S.C22H21N3O5S/c29-23(30)19-9-8-18(13-22(19)27-11-10-24-14-27)33(31,32)26-16-4-3-5-17(12-16)28-15-25-20-6-1-2-7-21(20)28;28-30(29,20-8-4-6-18(14-20)26-12-11-23-15-26)25-17-5-3-7-19(13-17)27-16-24-21-9-1-2-10-22(21)27;1-28-20-12-17(13-21(29-2)22(20)30-3)31(26,27)24-15-7-6-8-16(11-15)25-14-23-18-9-4-5-10-19(18)25/h1-15,26H,(H,29,30);1-16,25H;4-14,24H,1-3H3.
What are the key properties of N-[3-(benzimidazol-1-yl)phenyl]-3-imidazol-1-ylbenzenesulfonamide;4-[[3-(benzimidazol-1-yl)phenyl]sulfamoyl]-2-imidazol-1-ylbenzoic acid;N-[3-(benzimidazol-1-yl)phenyl]-3,4,5-trimethoxybenzenesulfonamide?
N-[3-(benzimidazol-1-yl)phenyl]-3-imidazol-1-ylbenzenesulfonamide;4-[[3-(benzimidazol-1-yl)phenyl]sulfamoyl]-2-imidazol-1-ylbenzoic acid;N-[3-(benzimidazol-1-yl)phenyl]-3,4,5-trimethoxybenzenesulfonamide has a molecular weight of 1314.46 g/mol, XLogP of 11.57, 18 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(benzimidazol-1-yl)phenyl]-3-imidazol-1-ylbenzenesulfonamide;4-[[3-(benzimidazol-1-yl)phenyl]sulfamoyl]-2-imidazol-1-ylbenzoic acid;N-[3-(benzimidazol-1-yl)phenyl]-3,4,5-trimethoxybenzenesulfonamide is sourced from PubChem (CID 158320321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).