N-[3-[5-(2,6-difluoro-3-hydroxybenzoyl)thiophen-2-yl]-5-methylphenyl]-N-methylcyclopropanesulfonamide

C22H19F2NO4S2 — CID 122194417

IUPACN-[3-[5-(2,6-difluoro-3-hydroxybenzoyl)thiophen-2-yl]-5-methylphenyl]-N-methylcyclopropanesulfonamide
SMILESCc1cc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)cc(N(C)S(=O)(=O)C2CC2)c1
InChIInChI=1S/C22H19F2NO4S2/c1-12-9-13(11-14(10-12)25(2)31(28,29)15-3-4-15)18-7-8-19(30-18)22(27)20-16(23)5-6-17(26)21(20)24/h5-11,15,26H,3-4H2,1-2H3
InChIKeyHXDPJZZZCAYSRL-UHFFFAOYSA-N
MW463.53 g/mol
LogP4.87
Rot. Bonds6

About N-[3-[5-(2,6-difluoro-3-hydroxybenzoyl)thiophen-2-yl]-5-methylphenyl]-N-methylcyclopropanesulfonamide

N-[3-[5-(2,6-difluoro-3-hydroxybenzoyl)thiophen-2-yl]-5-methylphenyl]-N-methylcyclopropanesulfonamide (PubChem CID 122194417) has the molecular formula C22H19F2NO4S2 and a molecular weight of 463.53 g/mol. Its IUPAC name is N-[3-[5-(2,6-difluoro-3-hydroxybenzoyl)thiophen-2-yl]-5-methylphenyl]-N-methylcyclopropanesulfonamide.

Molecular Properties

Compound NameN-[3-[5-(2,6-difluoro-3-hydroxybenzoyl)thiophen-2-yl]-5-methylphenyl]-N-methylcyclopropanesulfonamide
PubChem CID122194417
Molecular FormulaC22H19F2NO4S2
Molecular Weight463.53 g/mol
Exact Mass463.07
IUPAC NameN-[3-[5-(2,6-difluoro-3-hydroxybenzoyl)thiophen-2-yl]-5-methylphenyl]-N-methylcyclopropanesulfonamide
SMILESCc1cc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)cc(N(C)S(=O)(=O)C2CC2)c1
InChIInChI=1S/C22H19F2NO4S2/c1-12-9-13(11-14(10-12)25(2)31(28,29)15-3-4-15)18-7-8-19(30-18)22(27)20-16(23)5-6-17(26)21(20)24/h5-11,15,26H,3-4H2,1-2H3
InChIKeyHXDPJZZZCAYSRL-UHFFFAOYSA-N
XLogP4.87
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(2,6-difluoro-3-hydroxybenzoyl)thiophen-2-yl]-5-methylphenyl]-N-methylcyclopropanesulfonamide?
The IUPAC name of N-[3-[5-(2,6-difluoro-3-hydroxybenzoyl)thiophen-2-yl]-5-methylphenyl]-N-methylcyclopropanesulfonamide (CID 122194417) is N-[3-[5-(2,6-difluoro-3-hydroxybenzoyl)thiophen-2-yl]-5-methylphenyl]-N-methylcyclopropanesulfonamide.
What is the SMILES notation for N-[3-[5-(2,6-difluoro-3-hydroxybenzoyl)thiophen-2-yl]-5-methylphenyl]-N-methylcyclopropanesulfonamide?
The canonical SMILES for N-[3-[5-(2,6-difluoro-3-hydroxybenzoyl)thiophen-2-yl]-5-methylphenyl]-N-methylcyclopropanesulfonamide is Cc1cc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)cc(N(C)S(=O)(=O)C2CC2)c1.
What is the InChIKey of N-[3-[5-(2,6-difluoro-3-hydroxybenzoyl)thiophen-2-yl]-5-methylphenyl]-N-methylcyclopropanesulfonamide?
The InChIKey is HXDPJZZZCAYSRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2NO4S2/c1-12-9-13(11-14(10-12)25(2)31(28,29)15-3-4-15)18-7-8-19(30-18)22(27)20-16(23)5-6-17(26)21(20)24/h5-11,15,26H,3-4H2,1-2H3.
What are the key properties of N-[3-[5-(2,6-difluoro-3-hydroxybenzoyl)thiophen-2-yl]-5-methylphenyl]-N-methylcyclopropanesulfonamide?
N-[3-[5-(2,6-difluoro-3-hydroxybenzoyl)thiophen-2-yl]-5-methylphenyl]-N-methylcyclopropanesulfonamide has a molecular weight of 463.53 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(2,6-difluoro-3-hydroxybenzoyl)thiophen-2-yl]-5-methylphenyl]-N-methylcyclopropanesulfonamide is sourced from PubChem (CID 122194417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).