N-tert-butyl-4-[1-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethenyl]-3-(trifluoromethyl)benzenesulfonamide

C30H31F3N4O3S — CID 70211896

IUPACN-tert-butyl-4-[1-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethenyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESC=C(c1ccc(S(=O)(=O)NC(C)(C)C)cc1C(F)(F)F)N1CCOc2ccc(-c3ccc4nc(C)[nH]c4c3)cc2C1
InChIInChI=1S/C30H31F3N4O3S/c1-18(24-9-8-23(16-25(24)30(31,32)33)41(38,39)36-29(3,4)5)37-12-13-40-28-11-7-20(14-22(28)17-37)21-6-10-26-27(15-21)35-19(2)34-26/h6-11,14-16,36H,1,12-13,17H2,2-5H3,(H,34,35)
InChIKeyFQFBXYDOIBEXQP-UHFFFAOYSA-N
MW584.66 g/mol
LogP6.50
Rot. Bonds5

About N-tert-butyl-4-[1-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethenyl]-3-(trifluoromethyl)benzenesulfonamide

N-tert-butyl-4-[1-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethenyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 70211896) has the molecular formula C30H31F3N4O3S and a molecular weight of 584.66 g/mol. Its IUPAC name is N-tert-butyl-4-[1-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethenyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-4-[1-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethenyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID70211896
Molecular FormulaC30H31F3N4O3S
Molecular Weight584.66 g/mol
Exact Mass584.21
IUPAC NameN-tert-butyl-4-[1-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethenyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESC=C(c1ccc(S(=O)(=O)NC(C)(C)C)cc1C(F)(F)F)N1CCOc2ccc(-c3ccc4nc(C)[nH]c4c3)cc2C1
InChIInChI=1S/C30H31F3N4O3S/c1-18(24-9-8-23(16-25(24)30(31,32)33)41(38,39)36-29(3,4)5)37-12-13-40-28-11-7-20(14-22(28)17-37)21-6-10-26-27(15-21)35-19(2)34-26/h6-11,14-16,36H,1,12-13,17H2,2-5H3,(H,34,35)
InChIKeyFQFBXYDOIBEXQP-UHFFFAOYSA-N
XLogP6.50
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.66
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[1-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethenyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-tert-butyl-4-[1-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethenyl]-3-(trifluoromethyl)benzenesulfonamide (CID 70211896) is N-tert-butyl-4-[1-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethenyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-tert-butyl-4-[1-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethenyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-tert-butyl-4-[1-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethenyl]-3-(trifluoromethyl)benzenesulfonamide is C=C(c1ccc(S(=O)(=O)NC(C)(C)C)cc1C(F)(F)F)N1CCOc2ccc(-c3ccc4nc(C)[nH]c4c3)cc2C1.
What is the InChIKey of N-tert-butyl-4-[1-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethenyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is FQFBXYDOIBEXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N4O3S/c1-18(24-9-8-23(16-25(24)30(31,32)33)41(38,39)36-29(3,4)5)37-12-13-40-28-11-7-20(14-22(28)17-37)21-6-10-26-27(15-21)35-19(2)34-26/h6-11,14-16,36H,1,12-13,17H2,2-5H3,(H,34,35).
What are the key properties of N-tert-butyl-4-[1-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethenyl]-3-(trifluoromethyl)benzenesulfonamide?
N-tert-butyl-4-[1-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethenyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 584.66 g/mol, XLogP of 6.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-[1-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethenyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 70211896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).