(3S,4R)-N-(3-ethoxypropyl)-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine

C17H27NO6S2 — CID 39775364

IUPAC(3S,4R)-N-(3-ethoxypropyl)-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
SMILESCCOCCCN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(OC)c(C)c1
InChIInChI=1S/C17H27NO6S2/c1-4-24-9-5-8-18-15-11-25(19,20)12-17(15)26(21,22)14-6-7-16(23-3)13(2)10-14/h6-7,10,15,17-18H,4-5,8-9,11-12H2,1-3H3/t15-,17-/m0/s1
InChIKeyLGIKDKHZPQJJKW-RDJZCZTQSA-N
MW405.54 g/mol
LogP0.96
Rot. Bonds9

About (3S,4R)-N-(3-ethoxypropyl)-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine

(3S,4R)-N-(3-ethoxypropyl)-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine (PubChem CID 39775364) has the molecular formula C17H27NO6S2 and a molecular weight of 405.54 g/mol. Its IUPAC name is (3S,4R)-N-(3-ethoxypropyl)-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name(3S,4R)-N-(3-ethoxypropyl)-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
PubChem CID39775364
Molecular FormulaC17H27NO6S2
Molecular Weight405.54 g/mol
Exact Mass405.13
IUPAC Name(3S,4R)-N-(3-ethoxypropyl)-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
SMILESCCOCCCN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(OC)c(C)c1
InChIInChI=1S/C17H27NO6S2/c1-4-24-9-5-8-18-15-11-25(19,20)12-17(15)26(21,22)14-6-7-16(23-3)13(2)10-14/h6-7,10,15,17-18H,4-5,8-9,11-12H2,1-3H3/t15-,17-/m0/s1
InChIKeyLGIKDKHZPQJJKW-RDJZCZTQSA-N
XLogP0.96
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-(3-ethoxypropyl)-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine?
The IUPAC name of (3S,4R)-N-(3-ethoxypropyl)-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine (CID 39775364) is (3S,4R)-N-(3-ethoxypropyl)-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine.
What is the SMILES notation for (3S,4R)-N-(3-ethoxypropyl)-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine?
The canonical SMILES for (3S,4R)-N-(3-ethoxypropyl)-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine is CCOCCCN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(OC)c(C)c1.
What is the InChIKey of (3S,4R)-N-(3-ethoxypropyl)-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine?
The InChIKey is LGIKDKHZPQJJKW-RDJZCZTQSA-N. The full InChI is InChI=1S/C17H27NO6S2/c1-4-24-9-5-8-18-15-11-25(19,20)12-17(15)26(21,22)14-6-7-16(23-3)13(2)10-14/h6-7,10,15,17-18H,4-5,8-9,11-12H2,1-3H3/t15-,17-/m0/s1.
What are the key properties of (3S,4R)-N-(3-ethoxypropyl)-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine?
(3S,4R)-N-(3-ethoxypropyl)-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine has a molecular weight of 405.54 g/mol, XLogP of 0.96, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-(3-ethoxypropyl)-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 39775364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).