trans-(1S,2R)-2-methyl-2-phenyl-1-[[5-[(Z)-3,3,3-trifluoroprop-1-enyl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid

C18H16F3NO4S2 — CID 59692901

IUPACtrans-(1S,2R)-2-methyl-2-phenyl-1-[[5-[(Z)-3,3,3-trifluoroprop-1-enyl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid
SMILESC[C@]1(c2ccccc2)C[C@@]1(NS(=O)(=O)c1ccc(/C=C\C(F)(F)F)s1)C(=O)O
InChIInChI=1S/C18H16F3NO4S2/c1-16(12-5-3-2-4-6-12)11-17(16,15(23)24)22-28(25,26)14-8-7-13(27-14)9-10-18(19,20)21/h2-10,22H,11H2,1H3,(H,23,24)/b10-9-/t16-,17-/m1/s1
InChIKeyNPVPGRQHNPOUIB-CZDHMLMNSA-N
MW431.46 g/mol
LogP3.79
Rot. Bonds6

About trans-(1S,2R)-2-methyl-2-phenyl-1-[[5-[(Z)-3,3,3-trifluoroprop-1-enyl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid

trans-(1S,2R)-2-methyl-2-phenyl-1-[[5-[(Z)-3,3,3-trifluoroprop-1-enyl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid (PubChem CID 59692901) has the molecular formula C18H16F3NO4S2 and a molecular weight of 431.46 g/mol. Its IUPAC name is trans-(1S,2R)-2-methyl-2-phenyl-1-[[5-[(Z)-3,3,3-trifluoroprop-1-enyl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2R)-2-methyl-2-phenyl-1-[[5-[(Z)-3,3,3-trifluoroprop-1-enyl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid
PubChem CID59692901
Molecular FormulaC18H16F3NO4S2
Molecular Weight431.46 g/mol
Exact Mass431.05
IUPAC Nametrans-(1S,2R)-2-methyl-2-phenyl-1-[[5-[(Z)-3,3,3-trifluoroprop-1-enyl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid
SMILESC[C@]1(c2ccccc2)C[C@@]1(NS(=O)(=O)c1ccc(/C=C\C(F)(F)F)s1)C(=O)O
InChIInChI=1S/C18H16F3NO4S2/c1-16(12-5-3-2-4-6-12)11-17(16,15(23)24)22-28(25,26)14-8-7-13(27-14)9-10-18(19,20)21/h2-10,22H,11H2,1H3,(H,23,24)/b10-9-/t16-,17-/m1/s1
InChIKeyNPVPGRQHNPOUIB-CZDHMLMNSA-N
XLogP3.79
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze trans-(1S,2R)-2-methyl-2-phenyl-1-[[5-[(Z)-3,3,3-trifluoroprop-1-enyl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-2-methyl-2-phenyl-1-[[5-[(Z)-3,3,3-trifluoroprop-1-enyl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2R)-2-methyl-2-phenyl-1-[[5-[(Z)-3,3,3-trifluoroprop-1-enyl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid (CID 59692901) is trans-(1S,2R)-2-methyl-2-phenyl-1-[[5-[(Z)-3,3,3-trifluoroprop-1-enyl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2R)-2-methyl-2-phenyl-1-[[5-[(Z)-3,3,3-trifluoroprop-1-enyl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2R)-2-methyl-2-phenyl-1-[[5-[(Z)-3,3,3-trifluoroprop-1-enyl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid is C[C@]1(c2ccccc2)C[C@@]1(NS(=O)(=O)c1ccc(/C=C\C(F)(F)F)s1)C(=O)O.
What is the InChIKey of trans-(1S,2R)-2-methyl-2-phenyl-1-[[5-[(Z)-3,3,3-trifluoroprop-1-enyl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid?
The InChIKey is NPVPGRQHNPOUIB-CZDHMLMNSA-N. The full InChI is InChI=1S/C18H16F3NO4S2/c1-16(12-5-3-2-4-6-12)11-17(16,15(23)24)22-28(25,26)14-8-7-13(27-14)9-10-18(19,20)21/h2-10,22H,11H2,1H3,(H,23,24)/b10-9-/t16-,17-/m1/s1.
What are the key properties of trans-(1S,2R)-2-methyl-2-phenyl-1-[[5-[(Z)-3,3,3-trifluoroprop-1-enyl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid?
trans-(1S,2R)-2-methyl-2-phenyl-1-[[5-[(Z)-3,3,3-trifluoroprop-1-enyl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid has a molecular weight of 431.46 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-2-methyl-2-phenyl-1-[[5-[(Z)-3,3,3-trifluoroprop-1-enyl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 59692901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).