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

C18H17ClN2O4S2 — CID 154666231

IUPACN-[3-chloro-4-[4-[1-[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)OCCO1
InChIInChI=1S/C18H17ClN2O4S2/c1-11(17-18(20-2)25-7-6-24-17)12-8-16(26-10-12)14-5-4-13(9-15(14)19)21-27(3,22)23/h4-5,8-10,21H,1-2,6-7H2,3H3
InChIKeyLWPZXISUZJRRDL-UHFFFAOYSA-N
MW424.93 g/mol
LogP4.37
Rot. Bonds6

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

N-[3-chloro-4-[4-[1-[6-(methylideneamino)-2,3-dihydro-1,4-dioxin-5-yl]ethenyl]thiophen-2-yl]phenyl]methanesulfonamide (PubChem CID 154666231) has the molecular formula C18H17ClN2O4S2 and a molecular weight of 424.93 g/mol. Its IUPAC name is N-[3-chloro-4-[4-[1-[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-[6-(methylideneamino)-2,3-dihydro-1,4-dioxin-5-yl]ethenyl]thiophen-2-yl]phenyl]methanesulfonamide
PubChem CID154666231
Molecular FormulaC18H17ClN2O4S2
Molecular Weight424.93 g/mol
Exact Mass424.03
IUPAC NameN-[3-chloro-4-[4-[1-[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)OCCO1
InChIInChI=1S/C18H17ClN2O4S2/c1-11(17-18(20-2)25-7-6-24-17)12-8-16(26-10-12)14-5-4-13(9-15(14)19)21-27(3,22)23/h4-5,8-10,21H,1-2,6-7H2,3H3
InChIKeyLWPZXISUZJRRDL-UHFFFAOYSA-N
XLogP4.37
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.93
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[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-[6-(methylideneamino)-2,3-dihydro-1,4-dioxin-5-yl]ethenyl]thiophen-2-yl]phenyl]methanesulfonamide (CID 154666231) is N-[3-chloro-4-[4-[1-[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-[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-[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)OCCO1.
What is the InChIKey of N-[3-chloro-4-[4-[1-[6-(methylideneamino)-2,3-dihydro-1,4-dioxin-5-yl]ethenyl]thiophen-2-yl]phenyl]methanesulfonamide?
The InChIKey is LWPZXISUZJRRDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O4S2/c1-11(17-18(20-2)25-7-6-24-17)12-8-16(26-10-12)14-5-4-13(9-15(14)19)21-27(3,22)23/h4-5,8-10,21H,1-2,6-7H2,3H3.
What are the key properties of N-[3-chloro-4-[4-[1-[6-(methylideneamino)-2,3-dihydro-1,4-dioxin-5-yl]ethenyl]thiophen-2-yl]phenyl]methanesulfonamide?
N-[3-chloro-4-[4-[1-[6-(methylideneamino)-2,3-dihydro-1,4-dioxin-5-yl]ethenyl]thiophen-2-yl]phenyl]methanesulfonamide has a molecular weight of 424.93 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[4-[1-[6-(methylideneamino)-2,3-dihydro-1,4-dioxin-5-yl]ethenyl]thiophen-2-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 154666231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).