(3S)-N-[2-(6-methoxy-2,3-dihydro-1H-inden-5-yl)ethyl]-1,1-dioxothiolane-3-sulfonamide

C16H23NO5S2 — CID 51505280

IUPAC(3S)-N-[2-(6-methoxy-2,3-dihydro-1H-inden-5-yl)ethyl]-1,1-dioxothiolane-3-sulfonamide
SMILESCOc1cc2c(cc1CCNS(=O)(=O)[C@H]1CCS(=O)(=O)C1)CCC2
InChIInChI=1S/C16H23NO5S2/c1-22-16-10-13-4-2-3-12(13)9-14(16)5-7-17-24(20,21)15-6-8-23(18,19)11-15/h9-10,15,17H,2-8,11H2,1H3/t15-/m0/s1
InChIKeyLJOYPSSCHUMGOK-HNNXBMFYSA-N
MW373.50 g/mol
LogP0.83
Rot. Bonds6

About (3S)-N-[2-(6-methoxy-2,3-dihydro-1H-inden-5-yl)ethyl]-1,1-dioxothiolane-3-sulfonamide

(3S)-N-[2-(6-methoxy-2,3-dihydro-1H-inden-5-yl)ethyl]-1,1-dioxothiolane-3-sulfonamide (PubChem CID 51505280) has the molecular formula C16H23NO5S2 and a molecular weight of 373.50 g/mol. Its IUPAC name is (3S)-N-[2-(6-methoxy-2,3-dihydro-1H-inden-5-yl)ethyl]-1,1-dioxothiolane-3-sulfonamide.

Molecular Properties

Compound Name(3S)-N-[2-(6-methoxy-2,3-dihydro-1H-inden-5-yl)ethyl]-1,1-dioxothiolane-3-sulfonamide
PubChem CID51505280
Molecular FormulaC16H23NO5S2
Molecular Weight373.50 g/mol
Exact Mass373.10
IUPAC Name(3S)-N-[2-(6-methoxy-2,3-dihydro-1H-inden-5-yl)ethyl]-1,1-dioxothiolane-3-sulfonamide
SMILESCOc1cc2c(cc1CCNS(=O)(=O)[C@H]1CCS(=O)(=O)C1)CCC2
InChIInChI=1S/C16H23NO5S2/c1-22-16-10-13-4-2-3-12(13)9-14(16)5-7-17-24(20,21)15-6-8-23(18,19)11-15/h9-10,15,17H,2-8,11H2,1H3/t15-/m0/s1
InChIKeyLJOYPSSCHUMGOK-HNNXBMFYSA-N
XLogP0.83
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-(6-methoxy-2,3-dihydro-1H-inden-5-yl)ethyl]-1,1-dioxothiolane-3-sulfonamide?
The IUPAC name of (3S)-N-[2-(6-methoxy-2,3-dihydro-1H-inden-5-yl)ethyl]-1,1-dioxothiolane-3-sulfonamide (CID 51505280) is (3S)-N-[2-(6-methoxy-2,3-dihydro-1H-inden-5-yl)ethyl]-1,1-dioxothiolane-3-sulfonamide.
What is the SMILES notation for (3S)-N-[2-(6-methoxy-2,3-dihydro-1H-inden-5-yl)ethyl]-1,1-dioxothiolane-3-sulfonamide?
The canonical SMILES for (3S)-N-[2-(6-methoxy-2,3-dihydro-1H-inden-5-yl)ethyl]-1,1-dioxothiolane-3-sulfonamide is COc1cc2c(cc1CCNS(=O)(=O)[C@H]1CCS(=O)(=O)C1)CCC2.
What is the InChIKey of (3S)-N-[2-(6-methoxy-2,3-dihydro-1H-inden-5-yl)ethyl]-1,1-dioxothiolane-3-sulfonamide?
The InChIKey is LJOYPSSCHUMGOK-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H23NO5S2/c1-22-16-10-13-4-2-3-12(13)9-14(16)5-7-17-24(20,21)15-6-8-23(18,19)11-15/h9-10,15,17H,2-8,11H2,1H3/t15-/m0/s1.
What are the key properties of (3S)-N-[2-(6-methoxy-2,3-dihydro-1H-inden-5-yl)ethyl]-1,1-dioxothiolane-3-sulfonamide?
(3S)-N-[2-(6-methoxy-2,3-dihydro-1H-inden-5-yl)ethyl]-1,1-dioxothiolane-3-sulfonamide has a molecular weight of 373.50 g/mol, XLogP of 0.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-(6-methoxy-2,3-dihydro-1H-inden-5-yl)ethyl]-1,1-dioxothiolane-3-sulfonamide is sourced from PubChem (CID 51505280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).