N-[3-chloro-4-[4-[(E)-7-hydroxy-8-methoxy-7-methyl-5-methyliminooct-3-en-3-yl]thiophen-2-yl]phenyl]methanesulfonamide

C22H29ClN2O4S2 — CID 154666202

IUPACN-[3-chloro-4-[4-[(E)-7-hydroxy-8-methoxy-7-methyl-5-methyliminooct-3-en-3-yl]thiophen-2-yl]phenyl]methanesulfonamide
SMILESCC/C(=C\C(CC(C)(O)COC)=N\C)c1csc(-c2ccc(NS(C)(=O)=O)cc2Cl)c1
InChIInChI=1S/C22H29ClN2O4S2/c1-6-15(9-18(24-3)12-22(2,26)14-29-4)16-10-21(30-13-16)19-8-7-17(11-20(19)23)25-31(5,27)28/h7-11,13,25-26H,6,12,14H2,1-5H3/b15-9+,24-18-
InChIKeyICDVGEGRXVIIDZ-OLLIFUGOSA-N
MW485.07 g/mol
LogP5.09
Rot. Bonds10

About N-[3-chloro-4-[4-[(E)-7-hydroxy-8-methoxy-7-methyl-5-methyliminooct-3-en-3-yl]thiophen-2-yl]phenyl]methanesulfonamide

N-[3-chloro-4-[4-[(E)-7-hydroxy-8-methoxy-7-methyl-5-methyliminooct-3-en-3-yl]thiophen-2-yl]phenyl]methanesulfonamide (PubChem CID 154666202) has the molecular formula C22H29ClN2O4S2 and a molecular weight of 485.07 g/mol. Its IUPAC name is N-[3-chloro-4-[4-[(E)-7-hydroxy-8-methoxy-7-methyl-5-methyliminooct-3-en-3-yl]thiophen-2-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-chloro-4-[4-[(E)-7-hydroxy-8-methoxy-7-methyl-5-methyliminooct-3-en-3-yl]thiophen-2-yl]phenyl]methanesulfonamide
PubChem CID154666202
Molecular FormulaC22H29ClN2O4S2
Molecular Weight485.07 g/mol
Exact Mass484.13
IUPAC NameN-[3-chloro-4-[4-[(E)-7-hydroxy-8-methoxy-7-methyl-5-methyliminooct-3-en-3-yl]thiophen-2-yl]phenyl]methanesulfonamide
SMILESCC/C(=C\C(CC(C)(O)COC)=N\C)c1csc(-c2ccc(NS(C)(=O)=O)cc2Cl)c1
InChIInChI=1S/C22H29ClN2O4S2/c1-6-15(9-18(24-3)12-22(2,26)14-29-4)16-10-21(30-13-16)19-8-7-17(11-20(19)23)25-31(5,27)28/h7-11,13,25-26H,6,12,14H2,1-5H3/b15-9+,24-18-
InChIKeyICDVGEGRXVIIDZ-OLLIFUGOSA-N
XLogP5.09
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.07
LogP ≤ 55.09
H-Bond Donors ≤ 52
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-[(E)-7-hydroxy-8-methoxy-7-methyl-5-methyliminooct-3-en-3-yl]thiophen-2-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-chloro-4-[4-[(E)-7-hydroxy-8-methoxy-7-methyl-5-methyliminooct-3-en-3-yl]thiophen-2-yl]phenyl]methanesulfonamide (CID 154666202) is N-[3-chloro-4-[4-[(E)-7-hydroxy-8-methoxy-7-methyl-5-methyliminooct-3-en-3-yl]thiophen-2-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-chloro-4-[4-[(E)-7-hydroxy-8-methoxy-7-methyl-5-methyliminooct-3-en-3-yl]thiophen-2-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-chloro-4-[4-[(E)-7-hydroxy-8-methoxy-7-methyl-5-methyliminooct-3-en-3-yl]thiophen-2-yl]phenyl]methanesulfonamide is CC/C(=C\C(CC(C)(O)COC)=N\C)c1csc(-c2ccc(NS(C)(=O)=O)cc2Cl)c1.
What is the InChIKey of N-[3-chloro-4-[4-[(E)-7-hydroxy-8-methoxy-7-methyl-5-methyliminooct-3-en-3-yl]thiophen-2-yl]phenyl]methanesulfonamide?
The InChIKey is ICDVGEGRXVIIDZ-OLLIFUGOSA-N. The full InChI is InChI=1S/C22H29ClN2O4S2/c1-6-15(9-18(24-3)12-22(2,26)14-29-4)16-10-21(30-13-16)19-8-7-17(11-20(19)23)25-31(5,27)28/h7-11,13,25-26H,6,12,14H2,1-5H3/b15-9+,24-18-.
What are the key properties of N-[3-chloro-4-[4-[(E)-7-hydroxy-8-methoxy-7-methyl-5-methyliminooct-3-en-3-yl]thiophen-2-yl]phenyl]methanesulfonamide?
N-[3-chloro-4-[4-[(E)-7-hydroxy-8-methoxy-7-methyl-5-methyliminooct-3-en-3-yl]thiophen-2-yl]phenyl]methanesulfonamide has a molecular weight of 485.07 g/mol, XLogP of 5.09, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[4-[(E)-7-hydroxy-8-methoxy-7-methyl-5-methyliminooct-3-en-3-yl]thiophen-2-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 154666202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).