2-[3-[[2-butyl-6-(trifluoromethoxy)benzimidazol-1-yl]methyl]indol-1-yl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide

C32H30F3N5O4S — CID 170417550

IUPAC2-[3-[[2-butyl-6-(trifluoromethoxy)benzimidazol-1-yl]methyl]indol-1-yl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide
SMILESCCCCc1nc2ccc(OC(F)(F)F)cc2n1Cc1cn(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)c2ccccc12
InChIInChI=1S/C32H30F3N5O4S/c1-4-5-14-30-36-25-16-15-23(43-32(33,34)35)17-28(25)40(30)19-22-18-39(26-11-7-6-10-24(22)26)27-12-8-9-13-29(27)45(41,42)38-31-20(2)21(3)44-37-31/h6-13,15-18H,4-5,14,19H2,1-3H3,(H,37,38)
InChIKeyFPBGXFLZWPTTSP-UHFFFAOYSA-N
MW637.68 g/mol
LogP7.68
Rot. Bonds10

About 2-[3-[[2-butyl-6-(trifluoromethoxy)benzimidazol-1-yl]methyl]indol-1-yl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide

2-[3-[[2-butyl-6-(trifluoromethoxy)benzimidazol-1-yl]methyl]indol-1-yl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide (PubChem CID 170417550) has the molecular formula C32H30F3N5O4S and a molecular weight of 637.68 g/mol. Its IUPAC name is 2-[3-[[2-butyl-6-(trifluoromethoxy)benzimidazol-1-yl]methyl]indol-1-yl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-[3-[[2-butyl-6-(trifluoromethoxy)benzimidazol-1-yl]methyl]indol-1-yl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide
PubChem CID170417550
Molecular FormulaC32H30F3N5O4S
Molecular Weight637.68 g/mol
Exact Mass637.20
IUPAC Name2-[3-[[2-butyl-6-(trifluoromethoxy)benzimidazol-1-yl]methyl]indol-1-yl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide
SMILESCCCCc1nc2ccc(OC(F)(F)F)cc2n1Cc1cn(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)c2ccccc12
InChIInChI=1S/C32H30F3N5O4S/c1-4-5-14-30-36-25-16-15-23(43-32(33,34)35)17-28(25)40(30)19-22-18-39(26-11-7-6-10-24(22)26)27-12-8-9-13-29(27)45(41,42)38-31-20(2)21(3)44-37-31/h6-13,15-18H,4-5,14,19H2,1-3H3,(H,37,38)
InChIKeyFPBGXFLZWPTTSP-UHFFFAOYSA-N
XLogP7.68
TPSA104.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.68
LogP ≤ 57.68
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-6-(trifluoromethoxy)benzimidazol-1-yl]methyl]indol-1-yl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide?
The IUPAC name of 2-[3-[[2-butyl-6-(trifluoromethoxy)benzimidazol-1-yl]methyl]indol-1-yl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide (CID 170417550) is 2-[3-[[2-butyl-6-(trifluoromethoxy)benzimidazol-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-6-(trifluoromethoxy)benzimidazol-1-yl]methyl]indol-1-yl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide?
The canonical SMILES for 2-[3-[[2-butyl-6-(trifluoromethoxy)benzimidazol-1-yl]methyl]indol-1-yl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide is CCCCc1nc2ccc(OC(F)(F)F)cc2n1Cc1cn(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)c2ccccc12.
What is the InChIKey of 2-[3-[[2-butyl-6-(trifluoromethoxy)benzimidazol-1-yl]methyl]indol-1-yl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide?
The InChIKey is FPBGXFLZWPTTSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F3N5O4S/c1-4-5-14-30-36-25-16-15-23(43-32(33,34)35)17-28(25)40(30)19-22-18-39(26-11-7-6-10-24(22)26)27-12-8-9-13-29(27)45(41,42)38-31-20(2)21(3)44-37-31/h6-13,15-18H,4-5,14,19H2,1-3H3,(H,37,38).
What are the key properties of 2-[3-[[2-butyl-6-(trifluoromethoxy)benzimidazol-1-yl]methyl]indol-1-yl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide?
2-[3-[[2-butyl-6-(trifluoromethoxy)benzimidazol-1-yl]methyl]indol-1-yl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide has a molecular weight of 637.68 g/mol, XLogP of 7.68, 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-6-(trifluoromethoxy)benzimidazol-1-yl]methyl]indol-1-yl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide is sourced from PubChem (CID 170417550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).