2-[1-(benzenesulfonyl)-2,3,4,5-tetrahydro-1-benzazepin-7-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C19H17F6NO3S — CID 20704052

IUPAC2-[1-(benzenesulfonyl)-2,3,4,5-tetrahydro-1-benzazepin-7-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESO=S(=O)(c1ccccc1)N1CCCCc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIInChI=1S/C19H17F6NO3S/c20-18(21,22)17(27,19(23,24)25)14-9-10-16-13(12-14)6-4-5-11-26(16)30(28,29)15-7-2-1-3-8-15/h1-3,7-10,12,27H,4-6,11H2
InChIKeyDDNVITBNHCJLMB-UHFFFAOYSA-N
MW453.40 g/mol
LogP4.53
Rot. Bonds3

About 2-[1-(benzenesulfonyl)-2,3,4,5-tetrahydro-1-benzazepin-7-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[1-(benzenesulfonyl)-2,3,4,5-tetrahydro-1-benzazepin-7-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 20704052) has the molecular formula C19H17F6NO3S and a molecular weight of 453.40 g/mol. Its IUPAC name is 2-[1-(benzenesulfonyl)-2,3,4,5-tetrahydro-1-benzazepin-7-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[1-(benzenesulfonyl)-2,3,4,5-tetrahydro-1-benzazepin-7-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID20704052
Molecular FormulaC19H17F6NO3S
Molecular Weight453.40 g/mol
Exact Mass453.08
IUPAC Name2-[1-(benzenesulfonyl)-2,3,4,5-tetrahydro-1-benzazepin-7-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESO=S(=O)(c1ccccc1)N1CCCCc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIInChI=1S/C19H17F6NO3S/c20-18(21,22)17(27,19(23,24)25)14-9-10-16-13(12-14)6-4-5-11-26(16)30(28,29)15-7-2-1-3-8-15/h1-3,7-10,12,27H,4-6,11H2
InChIKeyDDNVITBNHCJLMB-UHFFFAOYSA-N
XLogP4.53
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.40
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(benzenesulfonyl)-2,3,4,5-tetrahydro-1-benzazepin-7-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[1-(benzenesulfonyl)-2,3,4,5-tetrahydro-1-benzazepin-7-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 20704052) is 2-[1-(benzenesulfonyl)-2,3,4,5-tetrahydro-1-benzazepin-7-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[1-(benzenesulfonyl)-2,3,4,5-tetrahydro-1-benzazepin-7-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[1-(benzenesulfonyl)-2,3,4,5-tetrahydro-1-benzazepin-7-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol is O=S(=O)(c1ccccc1)N1CCCCc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21.
What is the InChIKey of 2-[1-(benzenesulfonyl)-2,3,4,5-tetrahydro-1-benzazepin-7-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is DDNVITBNHCJLMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F6NO3S/c20-18(21,22)17(27,19(23,24)25)14-9-10-16-13(12-14)6-4-5-11-26(16)30(28,29)15-7-2-1-3-8-15/h1-3,7-10,12,27H,4-6,11H2.
What are the key properties of 2-[1-(benzenesulfonyl)-2,3,4,5-tetrahydro-1-benzazepin-7-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[1-(benzenesulfonyl)-2,3,4,5-tetrahydro-1-benzazepin-7-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 453.40 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(benzenesulfonyl)-2,3,4,5-tetrahydro-1-benzazepin-7-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 20704052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).