3,5-difluoro-N-[(5S,9R)-6-oxa-2-thiaspiro[4.5]decan-9-yl]benzenesulfonamide

C14H17F2NO3S2 — CID 97325083

IUPAC3,5-difluoro-N-[(5S,9R)-6-oxa-2-thiaspiro[4.5]decan-9-yl]benzenesulfonamide
SMILESO=S(=O)(N[C@@H]1CCO[C@]2(CCSC2)C1)c1cc(F)cc(F)c1
InChIInChI=1S/C14H17F2NO3S2/c15-10-5-11(16)7-13(6-10)22(18,19)17-12-1-3-20-14(8-12)2-4-21-9-14/h5-7,12,17H,1-4,8-9H2/t12-,14-/m1/s1
InChIKeyKMACGJVATVFTTB-TZMCWYRMSA-N
MW349.42 g/mol
LogP2.30
Rot. Bonds3

About 3,5-difluoro-N-[(5S,9R)-6-oxa-2-thiaspiro[4.5]decan-9-yl]benzenesulfonamide

3,5-difluoro-N-[(5S,9R)-6-oxa-2-thiaspiro[4.5]decan-9-yl]benzenesulfonamide (PubChem CID 97325083) has the molecular formula C14H17F2NO3S2 and a molecular weight of 349.42 g/mol. Its IUPAC name is 3,5-difluoro-N-[(5S,9R)-6-oxa-2-thiaspiro[4.5]decan-9-yl]benzenesulfonamide.

Molecular Properties

Compound Name3,5-difluoro-N-[(5S,9R)-6-oxa-2-thiaspiro[4.5]decan-9-yl]benzenesulfonamide
PubChem CID97325083
Molecular FormulaC14H17F2NO3S2
Molecular Weight349.42 g/mol
Exact Mass349.06
IUPAC Name3,5-difluoro-N-[(5S,9R)-6-oxa-2-thiaspiro[4.5]decan-9-yl]benzenesulfonamide
SMILESO=S(=O)(N[C@@H]1CCO[C@]2(CCSC2)C1)c1cc(F)cc(F)c1
InChIInChI=1S/C14H17F2NO3S2/c15-10-5-11(16)7-13(6-10)22(18,19)17-12-1-3-20-14(8-12)2-4-21-9-14/h5-7,12,17H,1-4,8-9H2/t12-,14-/m1/s1
InChIKeyKMACGJVATVFTTB-TZMCWYRMSA-N
XLogP2.30
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-N-[(5S,9R)-6-oxa-2-thiaspiro[4.5]decan-9-yl]benzenesulfonamide?
The IUPAC name of 3,5-difluoro-N-[(5S,9R)-6-oxa-2-thiaspiro[4.5]decan-9-yl]benzenesulfonamide (CID 97325083) is 3,5-difluoro-N-[(5S,9R)-6-oxa-2-thiaspiro[4.5]decan-9-yl]benzenesulfonamide.
What is the SMILES notation for 3,5-difluoro-N-[(5S,9R)-6-oxa-2-thiaspiro[4.5]decan-9-yl]benzenesulfonamide?
The canonical SMILES for 3,5-difluoro-N-[(5S,9R)-6-oxa-2-thiaspiro[4.5]decan-9-yl]benzenesulfonamide is O=S(=O)(N[C@@H]1CCO[C@]2(CCSC2)C1)c1cc(F)cc(F)c1.
What is the InChIKey of 3,5-difluoro-N-[(5S,9R)-6-oxa-2-thiaspiro[4.5]decan-9-yl]benzenesulfonamide?
The InChIKey is KMACGJVATVFTTB-TZMCWYRMSA-N. The full InChI is InChI=1S/C14H17F2NO3S2/c15-10-5-11(16)7-13(6-10)22(18,19)17-12-1-3-20-14(8-12)2-4-21-9-14/h5-7,12,17H,1-4,8-9H2/t12-,14-/m1/s1.
What are the key properties of 3,5-difluoro-N-[(5S,9R)-6-oxa-2-thiaspiro[4.5]decan-9-yl]benzenesulfonamide?
3,5-difluoro-N-[(5S,9R)-6-oxa-2-thiaspiro[4.5]decan-9-yl]benzenesulfonamide has a molecular weight of 349.42 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-N-[(5S,9R)-6-oxa-2-thiaspiro[4.5]decan-9-yl]benzenesulfonamide is sourced from PubChem (CID 97325083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).