N-[3-chloro-4-[4-[1-[2-(hydroxymethyl)-6-(methylideneamino)-2,3-dihydro-1,4-dioxin-5-yl]ethenyl]thiophen-2-yl]phenyl]methanesulfonamide

C19H19ClN2O5S2 — CID 154666110

IUPACN-[3-chloro-4-[4-[1-[2-(hydroxymethyl)-6-(methylideneamino)-2,3-dihydro-1,4-dioxin-5-yl]ethenyl]thiophen-2-yl]phenyl]methanesulfonamide
SMILESC=NC1=C(C(=C)c2csc(-c3ccc(NS(C)(=O)=O)cc3Cl)c2)OCC(CO)O1
InChIInChI=1S/C19H19ClN2O5S2/c1-11(18-19(21-2)27-14(8-23)9-26-18)12-6-17(28-10-12)15-5-4-13(7-16(15)20)22-29(3,24)25/h4-7,10,14,22-23H,1-2,8-9H2,3H3
InChIKeyBMEVWMWANCPHJJ-UHFFFAOYSA-N
MW454.96 g/mol
LogP3.73
Rot. Bonds7

About N-[3-chloro-4-[4-[1-[2-(hydroxymethyl)-6-(methylideneamino)-2,3-dihydro-1,4-dioxin-5-yl]ethenyl]thiophen-2-yl]phenyl]methanesulfonamide

N-[3-chloro-4-[4-[1-[2-(hydroxymethyl)-6-(methylideneamino)-2,3-dihydro-1,4-dioxin-5-yl]ethenyl]thiophen-2-yl]phenyl]methanesulfonamide (PubChem CID 154666110) has the molecular formula C19H19ClN2O5S2 and a molecular weight of 454.96 g/mol. Its IUPAC name is N-[3-chloro-4-[4-[1-[2-(hydroxymethyl)-6-(methylideneamino)-2,3-dihydro-1,4-dioxin-5-yl]ethenyl]thiophen-2-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-chloro-4-[4-[1-[2-(hydroxymethyl)-6-(methylideneamino)-2,3-dihydro-1,4-dioxin-5-yl]ethenyl]thiophen-2-yl]phenyl]methanesulfonamide
PubChem CID154666110
Molecular FormulaC19H19ClN2O5S2
Molecular Weight454.96 g/mol
Exact Mass454.04
IUPAC NameN-[3-chloro-4-[4-[1-[2-(hydroxymethyl)-6-(methylideneamino)-2,3-dihydro-1,4-dioxin-5-yl]ethenyl]thiophen-2-yl]phenyl]methanesulfonamide
SMILESC=NC1=C(C(=C)c2csc(-c3ccc(NS(C)(=O)=O)cc3Cl)c2)OCC(CO)O1
InChIInChI=1S/C19H19ClN2O5S2/c1-11(18-19(21-2)27-14(8-23)9-26-18)12-6-17(28-10-12)15-5-4-13(7-16(15)20)22-29(3,24)25/h4-7,10,14,22-23H,1-2,8-9H2,3H3
InChIKeyBMEVWMWANCPHJJ-UHFFFAOYSA-N
XLogP3.73
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.96
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[4-[1-[2-(hydroxymethyl)-6-(methylideneamino)-2,3-dihydro-1,4-dioxin-5-yl]ethenyl]thiophen-2-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-chloro-4-[4-[1-[2-(hydroxymethyl)-6-(methylideneamino)-2,3-dihydro-1,4-dioxin-5-yl]ethenyl]thiophen-2-yl]phenyl]methanesulfonamide (CID 154666110) is N-[3-chloro-4-[4-[1-[2-(hydroxymethyl)-6-(methylideneamino)-2,3-dihydro-1,4-dioxin-5-yl]ethenyl]thiophen-2-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-chloro-4-[4-[1-[2-(hydroxymethyl)-6-(methylideneamino)-2,3-dihydro-1,4-dioxin-5-yl]ethenyl]thiophen-2-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-chloro-4-[4-[1-[2-(hydroxymethyl)-6-(methylideneamino)-2,3-dihydro-1,4-dioxin-5-yl]ethenyl]thiophen-2-yl]phenyl]methanesulfonamide is C=NC1=C(C(=C)c2csc(-c3ccc(NS(C)(=O)=O)cc3Cl)c2)OCC(CO)O1.
What is the InChIKey of N-[3-chloro-4-[4-[1-[2-(hydroxymethyl)-6-(methylideneamino)-2,3-dihydro-1,4-dioxin-5-yl]ethenyl]thiophen-2-yl]phenyl]methanesulfonamide?
The InChIKey is BMEVWMWANCPHJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O5S2/c1-11(18-19(21-2)27-14(8-23)9-26-18)12-6-17(28-10-12)15-5-4-13(7-16(15)20)22-29(3,24)25/h4-7,10,14,22-23H,1-2,8-9H2,3H3.
What are the key properties of N-[3-chloro-4-[4-[1-[2-(hydroxymethyl)-6-(methylideneamino)-2,3-dihydro-1,4-dioxin-5-yl]ethenyl]thiophen-2-yl]phenyl]methanesulfonamide?
N-[3-chloro-4-[4-[1-[2-(hydroxymethyl)-6-(methylideneamino)-2,3-dihydro-1,4-dioxin-5-yl]ethenyl]thiophen-2-yl]phenyl]methanesulfonamide has a molecular weight of 454.96 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[4-[1-[2-(hydroxymethyl)-6-(methylideneamino)-2,3-dihydro-1,4-dioxin-5-yl]ethenyl]thiophen-2-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 154666110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).