7-[4-[(3,5-difluorophenyl)methyl]phenyl]sulfonyl-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-8-ol

C24H23F2NO3S — CID 11362750

IUPAC7-[4-[(3,5-difluorophenyl)methyl]phenyl]sulfonyl-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-8-ol
SMILESCN1CCc2cc(O)c(S(=O)(=O)c3ccc(Cc4cc(F)cc(F)c4)cc3)cc2CC1
InChIInChI=1S/C24H23F2NO3S/c1-27-8-6-18-13-23(28)24(14-19(18)7-9-27)31(29,30)22-4-2-16(3-5-22)10-17-11-20(25)15-21(26)12-17/h2-5,11-15,28H,6-10H2,1H3
InChIKeyYQKKTRDOXZCRJS-UHFFFAOYSA-N
MW443.52 g/mol
LogP4.12
Rot. Bonds4

About 7-[4-[(3,5-difluorophenyl)methyl]phenyl]sulfonyl-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-8-ol

7-[4-[(3,5-difluorophenyl)methyl]phenyl]sulfonyl-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-8-ol (PubChem CID 11362750) has the molecular formula C24H23F2NO3S and a molecular weight of 443.52 g/mol. Its IUPAC name is 7-[4-[(3,5-difluorophenyl)methyl]phenyl]sulfonyl-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-8-ol.

Molecular Properties

Compound Name7-[4-[(3,5-difluorophenyl)methyl]phenyl]sulfonyl-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-8-ol
PubChem CID11362750
Molecular FormulaC24H23F2NO3S
Molecular Weight443.52 g/mol
Exact Mass443.14
IUPAC Name7-[4-[(3,5-difluorophenyl)methyl]phenyl]sulfonyl-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-8-ol
SMILESCN1CCc2cc(O)c(S(=O)(=O)c3ccc(Cc4cc(F)cc(F)c4)cc3)cc2CC1
InChIInChI=1S/C24H23F2NO3S/c1-27-8-6-18-13-23(28)24(14-19(18)7-9-27)31(29,30)22-4-2-16(3-5-22)10-17-11-20(25)15-21(26)12-17/h2-5,11-15,28H,6-10H2,1H3
InChIKeyYQKKTRDOXZCRJS-UHFFFAOYSA-N
XLogP4.12
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.52
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[(3,5-difluorophenyl)methyl]phenyl]sulfonyl-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-8-ol?
The IUPAC name of 7-[4-[(3,5-difluorophenyl)methyl]phenyl]sulfonyl-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-8-ol (CID 11362750) is 7-[4-[(3,5-difluorophenyl)methyl]phenyl]sulfonyl-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-8-ol.
What is the SMILES notation for 7-[4-[(3,5-difluorophenyl)methyl]phenyl]sulfonyl-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-8-ol?
The canonical SMILES for 7-[4-[(3,5-difluorophenyl)methyl]phenyl]sulfonyl-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-8-ol is CN1CCc2cc(O)c(S(=O)(=O)c3ccc(Cc4cc(F)cc(F)c4)cc3)cc2CC1.
What is the InChIKey of 7-[4-[(3,5-difluorophenyl)methyl]phenyl]sulfonyl-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-8-ol?
The InChIKey is YQKKTRDOXZCRJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2NO3S/c1-27-8-6-18-13-23(28)24(14-19(18)7-9-27)31(29,30)22-4-2-16(3-5-22)10-17-11-20(25)15-21(26)12-17/h2-5,11-15,28H,6-10H2,1H3.
What are the key properties of 7-[4-[(3,5-difluorophenyl)methyl]phenyl]sulfonyl-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-8-ol?
7-[4-[(3,5-difluorophenyl)methyl]phenyl]sulfonyl-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-8-ol has a molecular weight of 443.52 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[(3,5-difluorophenyl)methyl]phenyl]sulfonyl-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-8-ol is sourced from PubChem (CID 11362750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).