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

C20H25ClN2O4S2 — CID 154666098

IUPACN-[3-chloro-4-[4-[(E)-6,7-dihydroxy-6-methyl-5-methyliminohept-3-en-3-yl]thiophen-2-yl]phenyl]methanesulfonamide
SMILESCC/C(=C\C(=N\C)C(C)(O)CO)c1csc(-c2ccc(NS(C)(=O)=O)cc2Cl)c1
InChIInChI=1S/C20H25ClN2O4S2/c1-5-13(9-19(22-3)20(2,25)12-24)14-8-18(28-11-14)16-7-6-15(10-17(16)21)23-29(4,26)27/h6-11,23-25H,5,12H2,1-4H3/b13-9+,22-19-
InChIKeyAULWFFHCEKSJSP-PCCZPFCKSA-N
MW457.02 g/mol
LogP4.05
Rot. Bonds8

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

N-[3-chloro-4-[4-[(E)-6,7-dihydroxy-6-methyl-5-methyliminohept-3-en-3-yl]thiophen-2-yl]phenyl]methanesulfonamide (PubChem CID 154666098) has the molecular formula C20H25ClN2O4S2 and a molecular weight of 457.02 g/mol. Its IUPAC name is N-[3-chloro-4-[4-[(E)-6,7-dihydroxy-6-methyl-5-methyliminohept-3-en-3-yl]thiophen-2-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-chloro-4-[4-[(E)-6,7-dihydroxy-6-methyl-5-methyliminohept-3-en-3-yl]thiophen-2-yl]phenyl]methanesulfonamide
PubChem CID154666098
Molecular FormulaC20H25ClN2O4S2
Molecular Weight457.02 g/mol
Exact Mass456.09
IUPAC NameN-[3-chloro-4-[4-[(E)-6,7-dihydroxy-6-methyl-5-methyliminohept-3-en-3-yl]thiophen-2-yl]phenyl]methanesulfonamide
SMILESCC/C(=C\C(=N\C)C(C)(O)CO)c1csc(-c2ccc(NS(C)(=O)=O)cc2Cl)c1
InChIInChI=1S/C20H25ClN2O4S2/c1-5-13(9-19(22-3)20(2,25)12-24)14-8-18(28-11-14)16-7-6-15(10-17(16)21)23-29(4,26)27/h6-11,23-25H,5,12H2,1-4H3/b13-9+,22-19-
InChIKeyAULWFFHCEKSJSP-PCCZPFCKSA-N
XLogP4.05
TPSA98.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.02
LogP ≤ 54.05
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-6-methyl-5-methyliminohept-3-en-3-yl]thiophen-2-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-chloro-4-[4-[(E)-6,7-dihydroxy-6-methyl-5-methyliminohept-3-en-3-yl]thiophen-2-yl]phenyl]methanesulfonamide (CID 154666098) is N-[3-chloro-4-[4-[(E)-6,7-dihydroxy-6-methyl-5-methyliminohept-3-en-3-yl]thiophen-2-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-chloro-4-[4-[(E)-6,7-dihydroxy-6-methyl-5-methyliminohept-3-en-3-yl]thiophen-2-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-chloro-4-[4-[(E)-6,7-dihydroxy-6-methyl-5-methyliminohept-3-en-3-yl]thiophen-2-yl]phenyl]methanesulfonamide is CC/C(=C\C(=N\C)C(C)(O)CO)c1csc(-c2ccc(NS(C)(=O)=O)cc2Cl)c1.
What is the InChIKey of N-[3-chloro-4-[4-[(E)-6,7-dihydroxy-6-methyl-5-methyliminohept-3-en-3-yl]thiophen-2-yl]phenyl]methanesulfonamide?
The InChIKey is AULWFFHCEKSJSP-PCCZPFCKSA-N. The full InChI is InChI=1S/C20H25ClN2O4S2/c1-5-13(9-19(22-3)20(2,25)12-24)14-8-18(28-11-14)16-7-6-15(10-17(16)21)23-29(4,26)27/h6-11,23-25H,5,12H2,1-4H3/b13-9+,22-19-.
What are the key properties of N-[3-chloro-4-[4-[(E)-6,7-dihydroxy-6-methyl-5-methyliminohept-3-en-3-yl]thiophen-2-yl]phenyl]methanesulfonamide?
N-[3-chloro-4-[4-[(E)-6,7-dihydroxy-6-methyl-5-methyliminohept-3-en-3-yl]thiophen-2-yl]phenyl]methanesulfonamide has a molecular weight of 457.02 g/mol, XLogP of 4.05, 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-6-methyl-5-methyliminohept-3-en-3-yl]thiophen-2-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 154666098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).