N-tert-butyl-3-[3-[8-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]phenyl]benzenesulfonamide

C31H28FN3O3S — CID 67361679

IUPACN-tert-butyl-3-[3-[8-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]phenyl]benzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1cccc(-c2cccc(C3=Nc4ccc(-c5ccccc5F)cc4NC(=O)C3)c2)c1
InChIInChI=1S/C31H28FN3O3S/c1-31(2,3)35-39(37,38)24-11-7-9-21(17-24)20-8-6-10-23(16-20)28-19-30(36)34-29-18-22(14-15-27(29)33-28)25-12-4-5-13-26(25)32/h4-18,35H,19H2,1-3H3,(H,34,36)
InChIKeyZXXGEFJLZJZJEX-UHFFFAOYSA-N
MW541.65 g/mol
LogP6.70
Rot. Bonds5

About N-tert-butyl-3-[3-[8-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]phenyl]benzenesulfonamide

N-tert-butyl-3-[3-[8-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]phenyl]benzenesulfonamide (PubChem CID 67361679) has the molecular formula C31H28FN3O3S and a molecular weight of 541.65 g/mol. Its IUPAC name is N-tert-butyl-3-[3-[8-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-3-[3-[8-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]phenyl]benzenesulfonamide
PubChem CID67361679
Molecular FormulaC31H28FN3O3S
Molecular Weight541.65 g/mol
Exact Mass541.18
IUPAC NameN-tert-butyl-3-[3-[8-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]phenyl]benzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1cccc(-c2cccc(C3=Nc4ccc(-c5ccccc5F)cc4NC(=O)C3)c2)c1
InChIInChI=1S/C31H28FN3O3S/c1-31(2,3)35-39(37,38)24-11-7-9-21(17-24)20-8-6-10-23(16-20)28-19-30(36)34-29-18-22(14-15-27(29)33-28)25-12-4-5-13-26(25)32/h4-18,35H,19H2,1-3H3,(H,34,36)
InChIKeyZXXGEFJLZJZJEX-UHFFFAOYSA-N
XLogP6.70
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.65
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[3-[8-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]phenyl]benzenesulfonamide?
The IUPAC name of N-tert-butyl-3-[3-[8-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]phenyl]benzenesulfonamide (CID 67361679) is N-tert-butyl-3-[3-[8-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for N-tert-butyl-3-[3-[8-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]phenyl]benzenesulfonamide?
The canonical SMILES for N-tert-butyl-3-[3-[8-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]phenyl]benzenesulfonamide is CC(C)(C)NS(=O)(=O)c1cccc(-c2cccc(C3=Nc4ccc(-c5ccccc5F)cc4NC(=O)C3)c2)c1.
What is the InChIKey of N-tert-butyl-3-[3-[8-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]phenyl]benzenesulfonamide?
The InChIKey is ZXXGEFJLZJZJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN3O3S/c1-31(2,3)35-39(37,38)24-11-7-9-21(17-24)20-8-6-10-23(16-20)28-19-30(36)34-29-18-22(14-15-27(29)33-28)25-12-4-5-13-26(25)32/h4-18,35H,19H2,1-3H3,(H,34,36).
What are the key properties of N-tert-butyl-3-[3-[8-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]phenyl]benzenesulfonamide?
N-tert-butyl-3-[3-[8-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]phenyl]benzenesulfonamide has a molecular weight of 541.65 g/mol, XLogP of 6.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[3-[8-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 67361679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).