6-chloro-8-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfonylmethyl]-3,4-dihydro-2H-1,5-benzodioxepine

C20H21ClO4S — CID 52534867

IUPAC6-chloro-8-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfonylmethyl]-3,4-dihydro-2H-1,5-benzodioxepine
SMILESO=S(=O)(Cc1cc(Cl)c2c(c1)OCCCO2)[C@H]1CCCc2ccccc21
InChIInChI=1S/C20H21ClO4S/c21-17-11-14(12-18-20(17)25-10-4-9-24-18)13-26(22,23)19-8-3-6-15-5-1-2-7-16(15)19/h1-2,5,7,11-12,19H,3-4,6,8-10,13H2/t19-/m0/s1
InChIKeyIKXYXMFXVUXFPI-IBGZPJMESA-N
MW392.90 g/mol
LogP4.49
Rot. Bonds3

About 6-chloro-8-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfonylmethyl]-3,4-dihydro-2H-1,5-benzodioxepine

6-chloro-8-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfonylmethyl]-3,4-dihydro-2H-1,5-benzodioxepine (PubChem CID 52534867) has the molecular formula C20H21ClO4S and a molecular weight of 392.90 g/mol. Its IUPAC name is 6-chloro-8-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfonylmethyl]-3,4-dihydro-2H-1,5-benzodioxepine.

Molecular Properties

Compound Name6-chloro-8-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfonylmethyl]-3,4-dihydro-2H-1,5-benzodioxepine
PubChem CID52534867
Molecular FormulaC20H21ClO4S
Molecular Weight392.90 g/mol
Exact Mass392.08
IUPAC Name6-chloro-8-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfonylmethyl]-3,4-dihydro-2H-1,5-benzodioxepine
SMILESO=S(=O)(Cc1cc(Cl)c2c(c1)OCCCO2)[C@H]1CCCc2ccccc21
InChIInChI=1S/C20H21ClO4S/c21-17-11-14(12-18-20(17)25-10-4-9-24-18)13-26(22,23)19-8-3-6-15-5-1-2-7-16(15)19/h1-2,5,7,11-12,19H,3-4,6,8-10,13H2/t19-/m0/s1
InChIKeyIKXYXMFXVUXFPI-IBGZPJMESA-N
XLogP4.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.90
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfonylmethyl]-3,4-dihydro-2H-1,5-benzodioxepine?
The IUPAC name of 6-chloro-8-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfonylmethyl]-3,4-dihydro-2H-1,5-benzodioxepine (CID 52534867) is 6-chloro-8-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfonylmethyl]-3,4-dihydro-2H-1,5-benzodioxepine.
What is the SMILES notation for 6-chloro-8-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfonylmethyl]-3,4-dihydro-2H-1,5-benzodioxepine?
The canonical SMILES for 6-chloro-8-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfonylmethyl]-3,4-dihydro-2H-1,5-benzodioxepine is O=S(=O)(Cc1cc(Cl)c2c(c1)OCCCO2)[C@H]1CCCc2ccccc21.
What is the InChIKey of 6-chloro-8-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfonylmethyl]-3,4-dihydro-2H-1,5-benzodioxepine?
The InChIKey is IKXYXMFXVUXFPI-IBGZPJMESA-N. The full InChI is InChI=1S/C20H21ClO4S/c21-17-11-14(12-18-20(17)25-10-4-9-24-18)13-26(22,23)19-8-3-6-15-5-1-2-7-16(15)19/h1-2,5,7,11-12,19H,3-4,6,8-10,13H2/t19-/m0/s1.
What are the key properties of 6-chloro-8-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfonylmethyl]-3,4-dihydro-2H-1,5-benzodioxepine?
6-chloro-8-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfonylmethyl]-3,4-dihydro-2H-1,5-benzodioxepine has a molecular weight of 392.90 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-8-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfonylmethyl]-3,4-dihydro-2H-1,5-benzodioxepine is sourced from PubChem (CID 52534867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).