cis-(1S,3S)-1-[[5-[5-(1,1-difluoroethyl)-1H-pyrazol-3-yl]thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylate

C20H18F2N3O4S2- — CID 59294298

IUPACcis-(1S,3S)-1-[[5-[5-(1,1-difluoroethyl)-1H-pyrazol-3-yl]thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylate
SMILESCC1[C@@H](c2ccccc2)[C@]1(NS(=O)(=O)c1ccc(-c2cc(C(C)(F)F)[nH]n2)s1)C(=O)[O-]
InChIInChI=1S/C20H19F2N3O4S2/c1-11-17(12-6-4-3-5-7-12)20(11,18(26)27)25-31(28,29)16-9-8-14(30-16)13-10-15(24-23-13)19(2,21)22/h3-11,17,25H,1-2H3,(H,23,24)(H,26,27)/p-1/t11?,17-,20-/m0/s1
InChIKeyHOZVPNPZFGDALQ-NBNIPZBGSA-M
MW466.51 g/mol
LogP2.45
Rot. Bonds7

About cis-(1S,3S)-1-[[5-[5-(1,1-difluoroethyl)-1H-pyrazol-3-yl]thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylate

cis-(1S,3S)-1-[[5-[5-(1,1-difluoroethyl)-1H-pyrazol-3-yl]thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylate (PubChem CID 59294298) has the molecular formula C20H18F2N3O4S2- and a molecular weight of 466.51 g/mol. Its IUPAC name is cis-(1S,3S)-1-[[5-[5-(1,1-difluoroethyl)-1H-pyrazol-3-yl]thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-(1S,3S)-1-[[5-[5-(1,1-difluoroethyl)-1H-pyrazol-3-yl]thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylate
PubChem CID59294298
Molecular FormulaC20H18F2N3O4S2-
Molecular Weight466.51 g/mol
Exact Mass466.07
IUPAC Namecis-(1S,3S)-1-[[5-[5-(1,1-difluoroethyl)-1H-pyrazol-3-yl]thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylate
SMILESCC1[C@@H](c2ccccc2)[C@]1(NS(=O)(=O)c1ccc(-c2cc(C(C)(F)F)[nH]n2)s1)C(=O)[O-]
InChIInChI=1S/C20H19F2N3O4S2/c1-11-17(12-6-4-3-5-7-12)20(11,18(26)27)25-31(28,29)16-9-8-14(30-16)13-10-15(24-23-13)19(2,21)22/h3-11,17,25H,1-2H3,(H,23,24)(H,26,27)/p-1/t11?,17-,20-/m0/s1
InChIKeyHOZVPNPZFGDALQ-NBNIPZBGSA-M
XLogP2.45
TPSA114.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.51
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze cis-(1S,3S)-1-[[5-[5-(1,1-difluoroethyl)-1H-pyrazol-3-yl]thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3S)-1-[[5-[5-(1,1-difluoroethyl)-1H-pyrazol-3-yl]thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylate?
The IUPAC name of cis-(1S,3S)-1-[[5-[5-(1,1-difluoroethyl)-1H-pyrazol-3-yl]thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylate (CID 59294298) is cis-(1S,3S)-1-[[5-[5-(1,1-difluoroethyl)-1H-pyrazol-3-yl]thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylate.
What is the SMILES notation for cis-(1S,3S)-1-[[5-[5-(1,1-difluoroethyl)-1H-pyrazol-3-yl]thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylate?
The canonical SMILES for cis-(1S,3S)-1-[[5-[5-(1,1-difluoroethyl)-1H-pyrazol-3-yl]thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylate is CC1[C@@H](c2ccccc2)[C@]1(NS(=O)(=O)c1ccc(-c2cc(C(C)(F)F)[nH]n2)s1)C(=O)[O-].
What is the InChIKey of cis-(1S,3S)-1-[[5-[5-(1,1-difluoroethyl)-1H-pyrazol-3-yl]thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylate?
The InChIKey is HOZVPNPZFGDALQ-NBNIPZBGSA-M. The full InChI is InChI=1S/C20H19F2N3O4S2/c1-11-17(12-6-4-3-5-7-12)20(11,18(26)27)25-31(28,29)16-9-8-14(30-16)13-10-15(24-23-13)19(2,21)22/h3-11,17,25H,1-2H3,(H,23,24)(H,26,27)/p-1/t11?,17-,20-/m0/s1.
What are the key properties of cis-(1S,3S)-1-[[5-[5-(1,1-difluoroethyl)-1H-pyrazol-3-yl]thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylate?
cis-(1S,3S)-1-[[5-[5-(1,1-difluoroethyl)-1H-pyrazol-3-yl]thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylate has a molecular weight of 466.51 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3S)-1-[[5-[5-(1,1-difluoroethyl)-1H-pyrazol-3-yl]thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylate is sourced from PubChem (CID 59294298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).