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

C28H25N5O3S — CID 170417414

IUPACN-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[3-[(2-methylbenzimidazol-1-yl)methyl]indol-1-yl]benzenesulfonamide
SMILESCc1onc(NS(=O)(=O)c2ccccc2-n2cc(Cn3c(C)nc4ccccc43)c3ccccc32)c1C
InChIInChI=1S/C28H25N5O3S/c1-18-19(2)36-30-28(18)31-37(34,35)27-15-9-8-14-26(27)33-17-21(22-10-4-6-12-24(22)33)16-32-20(3)29-23-11-5-7-13-25(23)32/h4-15,17H,16H2,1-3H3,(H,30,31)
InChIKeyHVENPCKUTCAJFU-UHFFFAOYSA-N
MW511.61 g/mol
LogP5.74
Rot. Bonds6

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

N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[3-[(2-methylbenzimidazol-1-yl)methyl]indol-1-yl]benzenesulfonamide (PubChem CID 170417414) has the molecular formula C28H25N5O3S and a molecular weight of 511.61 g/mol. Its IUPAC name is N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[3-[(2-methylbenzimidazol-1-yl)methyl]indol-1-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[3-[(2-methylbenzimidazol-1-yl)methyl]indol-1-yl]benzenesulfonamide
PubChem CID170417414
Molecular FormulaC28H25N5O3S
Molecular Weight511.61 g/mol
Exact Mass511.17
IUPAC NameN-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[3-[(2-methylbenzimidazol-1-yl)methyl]indol-1-yl]benzenesulfonamide
SMILESCc1onc(NS(=O)(=O)c2ccccc2-n2cc(Cn3c(C)nc4ccccc43)c3ccccc32)c1C
InChIInChI=1S/C28H25N5O3S/c1-18-19(2)36-30-28(18)31-37(34,35)27-15-9-8-14-26(27)33-17-21(22-10-4-6-12-24(22)33)16-32-20(3)29-23-11-5-7-13-25(23)32/h4-15,17H,16H2,1-3H3,(H,30,31)
InChIKeyHVENPCKUTCAJFU-UHFFFAOYSA-N
XLogP5.74
TPSA94.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.61
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[3-[(2-methylbenzimidazol-1-yl)methyl]indol-1-yl]benzenesulfonamide?
The IUPAC name of N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[3-[(2-methylbenzimidazol-1-yl)methyl]indol-1-yl]benzenesulfonamide (CID 170417414) is N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[3-[(2-methylbenzimidazol-1-yl)methyl]indol-1-yl]benzenesulfonamide.
What is the SMILES notation for N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[3-[(2-methylbenzimidazol-1-yl)methyl]indol-1-yl]benzenesulfonamide?
The canonical SMILES for N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[3-[(2-methylbenzimidazol-1-yl)methyl]indol-1-yl]benzenesulfonamide is Cc1onc(NS(=O)(=O)c2ccccc2-n2cc(Cn3c(C)nc4ccccc43)c3ccccc32)c1C.
What is the InChIKey of N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[3-[(2-methylbenzimidazol-1-yl)methyl]indol-1-yl]benzenesulfonamide?
The InChIKey is HVENPCKUTCAJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O3S/c1-18-19(2)36-30-28(18)31-37(34,35)27-15-9-8-14-26(27)33-17-21(22-10-4-6-12-24(22)33)16-32-20(3)29-23-11-5-7-13-25(23)32/h4-15,17H,16H2,1-3H3,(H,30,31).
What are the key properties of N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[3-[(2-methylbenzimidazol-1-yl)methyl]indol-1-yl]benzenesulfonamide?
N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[3-[(2-methylbenzimidazol-1-yl)methyl]indol-1-yl]benzenesulfonamide has a molecular weight of 511.61 g/mol, XLogP of 5.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[3-[(2-methylbenzimidazol-1-yl)methyl]indol-1-yl]benzenesulfonamide is sourced from PubChem (CID 170417414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).