9-fluoro-N-(oxan-4-ylmethyl)-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepine-2-sulfonamide

C23H28FNO3S2 — CID 91353331

IUPAC9-fluoro-N-(oxan-4-ylmethyl)-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepine-2-sulfonamide
SMILESCC(C)c1cc2c(cc1S(=O)(=O)NCC1CCOCC1)Sc1cc(F)ccc1CC2
InChIInChI=1S/C23H28FNO3S2/c1-15(2)20-11-18-4-3-17-5-6-19(24)12-21(17)29-22(18)13-23(20)30(26,27)25-14-16-7-9-28-10-8-16/h5-6,11-13,15-16,25H,3-4,7-10,14H2,1-2H3
InChIKeyXBLAOBZEQVDHHQ-UHFFFAOYSA-N
MW449.61 g/mol
LogP4.90
Rot. Bonds5

About 9-fluoro-N-(oxan-4-ylmethyl)-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepine-2-sulfonamide

9-fluoro-N-(oxan-4-ylmethyl)-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepine-2-sulfonamide (PubChem CID 91353331) has the molecular formula C23H28FNO3S2 and a molecular weight of 449.61 g/mol. Its IUPAC name is 9-fluoro-N-(oxan-4-ylmethyl)-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepine-2-sulfonamide.

Molecular Properties

Compound Name9-fluoro-N-(oxan-4-ylmethyl)-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepine-2-sulfonamide
PubChem CID91353331
Molecular FormulaC23H28FNO3S2
Molecular Weight449.61 g/mol
Exact Mass449.15
IUPAC Name9-fluoro-N-(oxan-4-ylmethyl)-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepine-2-sulfonamide
SMILESCC(C)c1cc2c(cc1S(=O)(=O)NCC1CCOCC1)Sc1cc(F)ccc1CC2
InChIInChI=1S/C23H28FNO3S2/c1-15(2)20-11-18-4-3-17-5-6-19(24)12-21(17)29-22(18)13-23(20)30(26,27)25-14-16-7-9-28-10-8-16/h5-6,11-13,15-16,25H,3-4,7-10,14H2,1-2H3
InChIKeyXBLAOBZEQVDHHQ-UHFFFAOYSA-N
XLogP4.90
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.61
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-fluoro-N-(oxan-4-ylmethyl)-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepine-2-sulfonamide?
The IUPAC name of 9-fluoro-N-(oxan-4-ylmethyl)-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepine-2-sulfonamide (CID 91353331) is 9-fluoro-N-(oxan-4-ylmethyl)-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepine-2-sulfonamide.
What is the SMILES notation for 9-fluoro-N-(oxan-4-ylmethyl)-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepine-2-sulfonamide?
The canonical SMILES for 9-fluoro-N-(oxan-4-ylmethyl)-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepine-2-sulfonamide is CC(C)c1cc2c(cc1S(=O)(=O)NCC1CCOCC1)Sc1cc(F)ccc1CC2.
What is the InChIKey of 9-fluoro-N-(oxan-4-ylmethyl)-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepine-2-sulfonamide?
The InChIKey is XBLAOBZEQVDHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FNO3S2/c1-15(2)20-11-18-4-3-17-5-6-19(24)12-21(17)29-22(18)13-23(20)30(26,27)25-14-16-7-9-28-10-8-16/h5-6,11-13,15-16,25H,3-4,7-10,14H2,1-2H3.
What are the key properties of 9-fluoro-N-(oxan-4-ylmethyl)-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepine-2-sulfonamide?
9-fluoro-N-(oxan-4-ylmethyl)-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepine-2-sulfonamide has a molecular weight of 449.61 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-N-(oxan-4-ylmethyl)-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepine-2-sulfonamide is sourced from PubChem (CID 91353331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).