(3S,4R)-4-(benzenesulfonyl)-N-[2-(cyclohexen-1-yl)ethyl]-1,1-dioxothiolan-3-amine

C18H25NO4S2 — CID 20897734

IUPAC(3S,4R)-4-(benzenesulfonyl)-N-[2-(cyclohexen-1-yl)ethyl]-1,1-dioxothiolan-3-amine
SMILESO=S1(=O)C[C@H](NCCC2=CCCCC2)[C@@H](S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C18H25NO4S2/c20-24(21)13-17(19-12-11-15-7-3-1-4-8-15)18(14-24)25(22,23)16-9-5-2-6-10-16/h2,5-7,9-10,17-19H,1,3-4,8,11-14H2/t17-,18-/m0/s1
InChIKeyMMQKJKFXPQBSLP-ROUUACIJSA-N
MW383.54 g/mol
LogP2.11
Rot. Bonds6

About (3S,4R)-4-(benzenesulfonyl)-N-[2-(cyclohexen-1-yl)ethyl]-1,1-dioxothiolan-3-amine

(3S,4R)-4-(benzenesulfonyl)-N-[2-(cyclohexen-1-yl)ethyl]-1,1-dioxothiolan-3-amine (PubChem CID 20897734) has the molecular formula C18H25NO4S2 and a molecular weight of 383.54 g/mol. Its IUPAC name is (3S,4R)-4-(benzenesulfonyl)-N-[2-(cyclohexen-1-yl)ethyl]-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name(3S,4R)-4-(benzenesulfonyl)-N-[2-(cyclohexen-1-yl)ethyl]-1,1-dioxothiolan-3-amine
PubChem CID20897734
Molecular FormulaC18H25NO4S2
Molecular Weight383.54 g/mol
Exact Mass383.12
IUPAC Name(3S,4R)-4-(benzenesulfonyl)-N-[2-(cyclohexen-1-yl)ethyl]-1,1-dioxothiolan-3-amine
SMILESO=S1(=O)C[C@H](NCCC2=CCCCC2)[C@@H](S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C18H25NO4S2/c20-24(21)13-17(19-12-11-15-7-3-1-4-8-15)18(14-24)25(22,23)16-9-5-2-6-10-16/h2,5-7,9-10,17-19H,1,3-4,8,11-14H2/t17-,18-/m0/s1
InChIKeyMMQKJKFXPQBSLP-ROUUACIJSA-N
XLogP2.11
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(benzenesulfonyl)-N-[2-(cyclohexen-1-yl)ethyl]-1,1-dioxothiolan-3-amine?
The IUPAC name of (3S,4R)-4-(benzenesulfonyl)-N-[2-(cyclohexen-1-yl)ethyl]-1,1-dioxothiolan-3-amine (CID 20897734) is (3S,4R)-4-(benzenesulfonyl)-N-[2-(cyclohexen-1-yl)ethyl]-1,1-dioxothiolan-3-amine.
What is the SMILES notation for (3S,4R)-4-(benzenesulfonyl)-N-[2-(cyclohexen-1-yl)ethyl]-1,1-dioxothiolan-3-amine?
The canonical SMILES for (3S,4R)-4-(benzenesulfonyl)-N-[2-(cyclohexen-1-yl)ethyl]-1,1-dioxothiolan-3-amine is O=S1(=O)C[C@H](NCCC2=CCCCC2)[C@@H](S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of (3S,4R)-4-(benzenesulfonyl)-N-[2-(cyclohexen-1-yl)ethyl]-1,1-dioxothiolan-3-amine?
The InChIKey is MMQKJKFXPQBSLP-ROUUACIJSA-N. The full InChI is InChI=1S/C18H25NO4S2/c20-24(21)13-17(19-12-11-15-7-3-1-4-8-15)18(14-24)25(22,23)16-9-5-2-6-10-16/h2,5-7,9-10,17-19H,1,3-4,8,11-14H2/t17-,18-/m0/s1.
What are the key properties of (3S,4R)-4-(benzenesulfonyl)-N-[2-(cyclohexen-1-yl)ethyl]-1,1-dioxothiolan-3-amine?
(3S,4R)-4-(benzenesulfonyl)-N-[2-(cyclohexen-1-yl)ethyl]-1,1-dioxothiolan-3-amine has a molecular weight of 383.54 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(benzenesulfonyl)-N-[2-(cyclohexen-1-yl)ethyl]-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 20897734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).