N-[(3S,4S)-4-[4-(5-isocyanothiophen-2-yl)phenoxy]oxolan-3-yl]propane-2-sulfonamide

C18H20N2O4S2 — CID 155654312

IUPACN-[(3S,4S)-4-[4-(5-isocyanothiophen-2-yl)phenoxy]oxolan-3-yl]propane-2-sulfonamide
SMILES[C-]#[N+]c1ccc(-c2ccc(O[C@@H]3COC[C@@H]3NS(=O)(=O)C(C)C)cc2)s1
InChIInChI=1S/C18H20N2O4S2/c1-12(2)26(21,22)20-15-10-23-11-16(15)24-14-6-4-13(5-7-14)17-8-9-18(19-3)25-17/h4-9,12,15-16,20H,10-11H2,1-2H3/t15-,16+/m0/s1
InChIKeyIAMHLQRNEZUPGF-JKSUJKDBSA-N
MW392.50 g/mol
LogP3.44
Rot. Bonds6

About N-[(3S,4S)-4-[4-(5-isocyanothiophen-2-yl)phenoxy]oxolan-3-yl]propane-2-sulfonamide

N-[(3S,4S)-4-[4-(5-isocyanothiophen-2-yl)phenoxy]oxolan-3-yl]propane-2-sulfonamide (PubChem CID 155654312) has the molecular formula C18H20N2O4S2 and a molecular weight of 392.50 g/mol. Its IUPAC name is N-[(3S,4S)-4-[4-(5-isocyanothiophen-2-yl)phenoxy]oxolan-3-yl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[(3S,4S)-4-[4-(5-isocyanothiophen-2-yl)phenoxy]oxolan-3-yl]propane-2-sulfonamide
PubChem CID155654312
Molecular FormulaC18H20N2O4S2
Molecular Weight392.50 g/mol
Exact Mass392.09
IUPAC NameN-[(3S,4S)-4-[4-(5-isocyanothiophen-2-yl)phenoxy]oxolan-3-yl]propane-2-sulfonamide
SMILES[C-]#[N+]c1ccc(-c2ccc(O[C@@H]3COC[C@@H]3NS(=O)(=O)C(C)C)cc2)s1
InChIInChI=1S/C18H20N2O4S2/c1-12(2)26(21,22)20-15-10-23-11-16(15)24-14-6-4-13(5-7-14)17-8-9-18(19-3)25-17/h4-9,12,15-16,20H,10-11H2,1-2H3/t15-,16+/m0/s1
InChIKeyIAMHLQRNEZUPGF-JKSUJKDBSA-N
XLogP3.44
TPSA68.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-4-[4-(5-isocyanothiophen-2-yl)phenoxy]oxolan-3-yl]propane-2-sulfonamide?
The IUPAC name of N-[(3S,4S)-4-[4-(5-isocyanothiophen-2-yl)phenoxy]oxolan-3-yl]propane-2-sulfonamide (CID 155654312) is N-[(3S,4S)-4-[4-(5-isocyanothiophen-2-yl)phenoxy]oxolan-3-yl]propane-2-sulfonamide.
What is the SMILES notation for N-[(3S,4S)-4-[4-(5-isocyanothiophen-2-yl)phenoxy]oxolan-3-yl]propane-2-sulfonamide?
The canonical SMILES for N-[(3S,4S)-4-[4-(5-isocyanothiophen-2-yl)phenoxy]oxolan-3-yl]propane-2-sulfonamide is [C-]#[N+]c1ccc(-c2ccc(O[C@@H]3COC[C@@H]3NS(=O)(=O)C(C)C)cc2)s1.
What is the InChIKey of N-[(3S,4S)-4-[4-(5-isocyanothiophen-2-yl)phenoxy]oxolan-3-yl]propane-2-sulfonamide?
The InChIKey is IAMHLQRNEZUPGF-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H20N2O4S2/c1-12(2)26(21,22)20-15-10-23-11-16(15)24-14-6-4-13(5-7-14)17-8-9-18(19-3)25-17/h4-9,12,15-16,20H,10-11H2,1-2H3/t15-,16+/m0/s1.
What are the key properties of N-[(3S,4S)-4-[4-(5-isocyanothiophen-2-yl)phenoxy]oxolan-3-yl]propane-2-sulfonamide?
N-[(3S,4S)-4-[4-(5-isocyanothiophen-2-yl)phenoxy]oxolan-3-yl]propane-2-sulfonamide has a molecular weight of 392.50 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-4-[4-(5-isocyanothiophen-2-yl)phenoxy]oxolan-3-yl]propane-2-sulfonamide is sourced from PubChem (CID 155654312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).