1,4-dioxan-2-ylmethyl (E)-3-[5-[2-chloro-4-(methanesulfonamido)phenyl]thiophen-3-yl]-N-methylpent-2-enimidate

C22H27ClN2O5S2 — CID 154666092

IUPAC1,4-dioxan-2-ylmethyl (E)-3-[5-[2-chloro-4-(methanesulfonamido)phenyl]thiophen-3-yl]-N-methylpent-2-enimidate
SMILESCC/C(=C\C(=N\C)OCC1COCCO1)c1csc(-c2ccc(NS(C)(=O)=O)cc2Cl)c1
InChIInChI=1S/C22H27ClN2O5S2/c1-4-15(10-22(24-2)30-13-18-12-28-7-8-29-18)16-9-21(31-14-16)19-6-5-17(11-20(19)23)25-32(3,26)27/h5-6,9-11,14,18,25H,4,7-8,12-13H2,1-3H3/b15-10+,24-22-
InChIKeyMLUFCLWLQOYSQQ-WMNLTWBHSA-N
MW499.05 g/mol
LogP4.69
Rot. Bonds8

About 1,4-dioxan-2-ylmethyl (E)-3-[5-[2-chloro-4-(methanesulfonamido)phenyl]thiophen-3-yl]-N-methylpent-2-enimidate

1,4-dioxan-2-ylmethyl (E)-3-[5-[2-chloro-4-(methanesulfonamido)phenyl]thiophen-3-yl]-N-methylpent-2-enimidate (PubChem CID 154666092) has the molecular formula C22H27ClN2O5S2 and a molecular weight of 499.05 g/mol. Its IUPAC name is 1,4-dioxan-2-ylmethyl (E)-3-[5-[2-chloro-4-(methanesulfonamido)phenyl]thiophen-3-yl]-N-methylpent-2-enimidate.

Molecular Properties

Compound Name1,4-dioxan-2-ylmethyl (E)-3-[5-[2-chloro-4-(methanesulfonamido)phenyl]thiophen-3-yl]-N-methylpent-2-enimidate
PubChem CID154666092
Molecular FormulaC22H27ClN2O5S2
Molecular Weight499.05 g/mol
Exact Mass498.10
IUPAC Name1,4-dioxan-2-ylmethyl (E)-3-[5-[2-chloro-4-(methanesulfonamido)phenyl]thiophen-3-yl]-N-methylpent-2-enimidate
SMILESCC/C(=C\C(=N\C)OCC1COCCO1)c1csc(-c2ccc(NS(C)(=O)=O)cc2Cl)c1
InChIInChI=1S/C22H27ClN2O5S2/c1-4-15(10-22(24-2)30-13-18-12-28-7-8-29-18)16-9-21(31-14-16)19-6-5-17(11-20(19)23)25-32(3,26)27/h5-6,9-11,14,18,25H,4,7-8,12-13H2,1-3H3/b15-10+,24-22-
InChIKeyMLUFCLWLQOYSQQ-WMNLTWBHSA-N
XLogP4.69
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.05
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4-dioxan-2-ylmethyl (E)-3-[5-[2-chloro-4-(methanesulfonamido)phenyl]thiophen-3-yl]-N-methylpent-2-enimidate?
The IUPAC name of 1,4-dioxan-2-ylmethyl (E)-3-[5-[2-chloro-4-(methanesulfonamido)phenyl]thiophen-3-yl]-N-methylpent-2-enimidate (CID 154666092) is 1,4-dioxan-2-ylmethyl (E)-3-[5-[2-chloro-4-(methanesulfonamido)phenyl]thiophen-3-yl]-N-methylpent-2-enimidate.
What is the SMILES notation for 1,4-dioxan-2-ylmethyl (E)-3-[5-[2-chloro-4-(methanesulfonamido)phenyl]thiophen-3-yl]-N-methylpent-2-enimidate?
The canonical SMILES for 1,4-dioxan-2-ylmethyl (E)-3-[5-[2-chloro-4-(methanesulfonamido)phenyl]thiophen-3-yl]-N-methylpent-2-enimidate is CC/C(=C\C(=N\C)OCC1COCCO1)c1csc(-c2ccc(NS(C)(=O)=O)cc2Cl)c1.
What is the InChIKey of 1,4-dioxan-2-ylmethyl (E)-3-[5-[2-chloro-4-(methanesulfonamido)phenyl]thiophen-3-yl]-N-methylpent-2-enimidate?
The InChIKey is MLUFCLWLQOYSQQ-WMNLTWBHSA-N. The full InChI is InChI=1S/C22H27ClN2O5S2/c1-4-15(10-22(24-2)30-13-18-12-28-7-8-29-18)16-9-21(31-14-16)19-6-5-17(11-20(19)23)25-32(3,26)27/h5-6,9-11,14,18,25H,4,7-8,12-13H2,1-3H3/b15-10+,24-22-.
What are the key properties of 1,4-dioxan-2-ylmethyl (E)-3-[5-[2-chloro-4-(methanesulfonamido)phenyl]thiophen-3-yl]-N-methylpent-2-enimidate?
1,4-dioxan-2-ylmethyl (E)-3-[5-[2-chloro-4-(methanesulfonamido)phenyl]thiophen-3-yl]-N-methylpent-2-enimidate has a molecular weight of 499.05 g/mol, XLogP of 4.69, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxan-2-ylmethyl (E)-3-[5-[2-chloro-4-(methanesulfonamido)phenyl]thiophen-3-yl]-N-methylpent-2-enimidate is sourced from PubChem (CID 154666092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).