N-[3-chloro-4-[4-[(E)-6,7-dihydroxy-7-methyl-5-methyliminooct-3-en-3-yl]thiophen-2-yl]phenyl]methanesulfonamide

C21H27ClN2O4S2 — CID 154666233

IUPACN-[3-chloro-4-[4-[(E)-6,7-dihydroxy-7-methyl-5-methyliminooct-3-en-3-yl]thiophen-2-yl]phenyl]methanesulfonamide
SMILESCC/C(=C\C(=N\C)C(O)C(C)(C)O)c1csc(-c2ccc(NS(C)(=O)=O)cc2Cl)c1
InChIInChI=1S/C21H27ClN2O4S2/c1-6-13(9-18(23-4)20(25)21(2,3)26)14-10-19(29-12-14)16-8-7-15(11-17(16)22)24-30(5,27)28/h7-12,20,24-26H,6H2,1-5H3/b13-9+,23-18-
InChIKeyCPRPUKUAWNWFQZ-RQLXWFCXSA-N
MW471.04 g/mol
LogP4.44
Rot. Bonds8

About N-[3-chloro-4-[4-[(E)-6,7-dihydroxy-7-methyl-5-methyliminooct-3-en-3-yl]thiophen-2-yl]phenyl]methanesulfonamide

N-[3-chloro-4-[4-[(E)-6,7-dihydroxy-7-methyl-5-methyliminooct-3-en-3-yl]thiophen-2-yl]phenyl]methanesulfonamide (PubChem CID 154666233) has the molecular formula C21H27ClN2O4S2 and a molecular weight of 471.04 g/mol. Its IUPAC name is N-[3-chloro-4-[4-[(E)-6,7-dihydroxy-7-methyl-5-methyliminooct-3-en-3-yl]thiophen-2-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-chloro-4-[4-[(E)-6,7-dihydroxy-7-methyl-5-methyliminooct-3-en-3-yl]thiophen-2-yl]phenyl]methanesulfonamide
PubChem CID154666233
Molecular FormulaC21H27ClN2O4S2
Molecular Weight471.04 g/mol
Exact Mass470.11
IUPAC NameN-[3-chloro-4-[4-[(E)-6,7-dihydroxy-7-methyl-5-methyliminooct-3-en-3-yl]thiophen-2-yl]phenyl]methanesulfonamide
SMILESCC/C(=C\C(=N\C)C(O)C(C)(C)O)c1csc(-c2ccc(NS(C)(=O)=O)cc2Cl)c1
InChIInChI=1S/C21H27ClN2O4S2/c1-6-13(9-18(23-4)20(25)21(2,3)26)14-10-19(29-12-14)16-8-7-15(11-17(16)22)24-30(5,27)28/h7-12,20,24-26H,6H2,1-5H3/b13-9+,23-18-
InChIKeyCPRPUKUAWNWFQZ-RQLXWFCXSA-N
XLogP4.44
TPSA98.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.04
LogP ≤ 54.44
H-Bond Donors ≤ 53
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)-6,7-dihydroxy-7-methyl-5-methyliminooct-3-en-3-yl]thiophen-2-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-chloro-4-[4-[(E)-6,7-dihydroxy-7-methyl-5-methyliminooct-3-en-3-yl]thiophen-2-yl]phenyl]methanesulfonamide (CID 154666233) is N-[3-chloro-4-[4-[(E)-6,7-dihydroxy-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)-6,7-dihydroxy-7-methyl-5-methyliminooct-3-en-3-yl]thiophen-2-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-chloro-4-[4-[(E)-6,7-dihydroxy-7-methyl-5-methyliminooct-3-en-3-yl]thiophen-2-yl]phenyl]methanesulfonamide is CC/C(=C\C(=N\C)C(O)C(C)(C)O)c1csc(-c2ccc(NS(C)(=O)=O)cc2Cl)c1.
What is the InChIKey of N-[3-chloro-4-[4-[(E)-6,7-dihydroxy-7-methyl-5-methyliminooct-3-en-3-yl]thiophen-2-yl]phenyl]methanesulfonamide?
The InChIKey is CPRPUKUAWNWFQZ-RQLXWFCXSA-N. The full InChI is InChI=1S/C21H27ClN2O4S2/c1-6-13(9-18(23-4)20(25)21(2,3)26)14-10-19(29-12-14)16-8-7-15(11-17(16)22)24-30(5,27)28/h7-12,20,24-26H,6H2,1-5H3/b13-9+,23-18-.
What are the key properties of N-[3-chloro-4-[4-[(E)-6,7-dihydroxy-7-methyl-5-methyliminooct-3-en-3-yl]thiophen-2-yl]phenyl]methanesulfonamide?
N-[3-chloro-4-[4-[(E)-6,7-dihydroxy-7-methyl-5-methyliminooct-3-en-3-yl]thiophen-2-yl]phenyl]methanesulfonamide has a molecular weight of 471.04 g/mol, XLogP of 4.44, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[4-[(E)-6,7-dihydroxy-7-methyl-5-methyliminooct-3-en-3-yl]thiophen-2-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 154666233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).