N-[3-[4-(5-cyanothiophen-2-yl)phenyl]oxan-4-yl]propane-2-sulfonamide

C19H22N2O3S2 — CID 75109931

IUPACN-[3-[4-(5-cyanothiophen-2-yl)phenyl]oxan-4-yl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)NC1CCOCC1c1ccc(-c2ccc(C#N)s2)cc1
InChIInChI=1S/C19H22N2O3S2/c1-13(2)26(22,23)21-18-9-10-24-12-17(18)14-3-5-15(6-4-14)19-8-7-16(11-20)25-19/h3-8,13,17-18,21H,9-10,12H2,1-2H3
InChIKeyFFAGHPLLBXWCSF-UHFFFAOYSA-N
MW390.53 g/mol
LogP3.49
Rot. Bonds5

About N-[3-[4-(5-cyanothiophen-2-yl)phenyl]oxan-4-yl]propane-2-sulfonamide

N-[3-[4-(5-cyanothiophen-2-yl)phenyl]oxan-4-yl]propane-2-sulfonamide (PubChem CID 75109931) has the molecular formula C19H22N2O3S2 and a molecular weight of 390.53 g/mol. Its IUPAC name is N-[3-[4-(5-cyanothiophen-2-yl)phenyl]oxan-4-yl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[3-[4-(5-cyanothiophen-2-yl)phenyl]oxan-4-yl]propane-2-sulfonamide
PubChem CID75109931
Molecular FormulaC19H22N2O3S2
Molecular Weight390.53 g/mol
Exact Mass390.11
IUPAC NameN-[3-[4-(5-cyanothiophen-2-yl)phenyl]oxan-4-yl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)NC1CCOCC1c1ccc(-c2ccc(C#N)s2)cc1
InChIInChI=1S/C19H22N2O3S2/c1-13(2)26(22,23)21-18-9-10-24-12-17(18)14-3-5-15(6-4-14)19-8-7-16(11-20)25-19/h3-8,13,17-18,21H,9-10,12H2,1-2H3
InChIKeyFFAGHPLLBXWCSF-UHFFFAOYSA-N
XLogP3.49
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(5-cyanothiophen-2-yl)phenyl]oxan-4-yl]propane-2-sulfonamide?
The IUPAC name of N-[3-[4-(5-cyanothiophen-2-yl)phenyl]oxan-4-yl]propane-2-sulfonamide (CID 75109931) is N-[3-[4-(5-cyanothiophen-2-yl)phenyl]oxan-4-yl]propane-2-sulfonamide.
What is the SMILES notation for N-[3-[4-(5-cyanothiophen-2-yl)phenyl]oxan-4-yl]propane-2-sulfonamide?
The canonical SMILES for N-[3-[4-(5-cyanothiophen-2-yl)phenyl]oxan-4-yl]propane-2-sulfonamide is CC(C)S(=O)(=O)NC1CCOCC1c1ccc(-c2ccc(C#N)s2)cc1.
What is the InChIKey of N-[3-[4-(5-cyanothiophen-2-yl)phenyl]oxan-4-yl]propane-2-sulfonamide?
The InChIKey is FFAGHPLLBXWCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S2/c1-13(2)26(22,23)21-18-9-10-24-12-17(18)14-3-5-15(6-4-14)19-8-7-16(11-20)25-19/h3-8,13,17-18,21H,9-10,12H2,1-2H3.
What are the key properties of N-[3-[4-(5-cyanothiophen-2-yl)phenyl]oxan-4-yl]propane-2-sulfonamide?
N-[3-[4-(5-cyanothiophen-2-yl)phenyl]oxan-4-yl]propane-2-sulfonamide has a molecular weight of 390.53 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(5-cyanothiophen-2-yl)phenyl]oxan-4-yl]propane-2-sulfonamide is sourced from PubChem (CID 75109931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).