2-[3-[(2-butyl-5-methoxybenzimidazol-1-yl)methyl]indol-1-yl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide

C32H33N5O4S — CID 170417274

IUPAC2-[3-[(2-butyl-5-methoxybenzimidazol-1-yl)methyl]indol-1-yl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide
SMILESCCCCc1nc2cc(OC)ccc2n1Cc1cn(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)c2ccccc12
InChIInChI=1S/C32H33N5O4S/c1-5-6-15-31-33-26-18-24(40-4)16-17-28(26)37(31)20-23-19-36(27-12-8-7-11-25(23)27)29-13-9-10-14-30(29)42(38,39)35-32-21(2)22(3)41-34-32/h7-14,16-19H,5-6,15,20H2,1-4H3,(H,34,35)
InChIKeyRMUPYGGTZUKKQG-UHFFFAOYSA-N
MW583.71 g/mol
LogP6.79
Rot. Bonds10

About 2-[3-[(2-butyl-5-methoxybenzimidazol-1-yl)methyl]indol-1-yl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide

2-[3-[(2-butyl-5-methoxybenzimidazol-1-yl)methyl]indol-1-yl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide (PubChem CID 170417274) has the molecular formula C32H33N5O4S and a molecular weight of 583.71 g/mol. Its IUPAC name is 2-[3-[(2-butyl-5-methoxybenzimidazol-1-yl)methyl]indol-1-yl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-[3-[(2-butyl-5-methoxybenzimidazol-1-yl)methyl]indol-1-yl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide
PubChem CID170417274
Molecular FormulaC32H33N5O4S
Molecular Weight583.71 g/mol
Exact Mass583.23
IUPAC Name2-[3-[(2-butyl-5-methoxybenzimidazol-1-yl)methyl]indol-1-yl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide
SMILESCCCCc1nc2cc(OC)ccc2n1Cc1cn(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)c2ccccc12
InChIInChI=1S/C32H33N5O4S/c1-5-6-15-31-33-26-18-24(40-4)16-17-28(26)37(31)20-23-19-36(27-12-8-7-11-25(23)27)29-13-9-10-14-30(29)42(38,39)35-32-21(2)22(3)41-34-32/h7-14,16-19H,5-6,15,20H2,1-4H3,(H,34,35)
InChIKeyRMUPYGGTZUKKQG-UHFFFAOYSA-N
XLogP6.79
TPSA104.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.71
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-butyl-5-methoxybenzimidazol-1-yl)methyl]indol-1-yl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide?
The IUPAC name of 2-[3-[(2-butyl-5-methoxybenzimidazol-1-yl)methyl]indol-1-yl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide (CID 170417274) is 2-[3-[(2-butyl-5-methoxybenzimidazol-1-yl)methyl]indol-1-yl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide.
What is the SMILES notation for 2-[3-[(2-butyl-5-methoxybenzimidazol-1-yl)methyl]indol-1-yl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide?
The canonical SMILES for 2-[3-[(2-butyl-5-methoxybenzimidazol-1-yl)methyl]indol-1-yl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide is CCCCc1nc2cc(OC)ccc2n1Cc1cn(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)c2ccccc12.
What is the InChIKey of 2-[3-[(2-butyl-5-methoxybenzimidazol-1-yl)methyl]indol-1-yl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide?
The InChIKey is RMUPYGGTZUKKQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N5O4S/c1-5-6-15-31-33-26-18-24(40-4)16-17-28(26)37(31)20-23-19-36(27-12-8-7-11-25(23)27)29-13-9-10-14-30(29)42(38,39)35-32-21(2)22(3)41-34-32/h7-14,16-19H,5-6,15,20H2,1-4H3,(H,34,35).
What are the key properties of 2-[3-[(2-butyl-5-methoxybenzimidazol-1-yl)methyl]indol-1-yl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide?
2-[3-[(2-butyl-5-methoxybenzimidazol-1-yl)methyl]indol-1-yl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide has a molecular weight of 583.71 g/mol, XLogP of 6.79, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-butyl-5-methoxybenzimidazol-1-yl)methyl]indol-1-yl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide is sourced from PubChem (CID 170417274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).