cis-(1S,3R)-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylamino]cyclopentane-1-carboxylic acid

C11H14F3N3O4S — CID 139013700

IUPACcis-(1S,3R)-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylamino]cyclopentane-1-carboxylic acid
SMILESCn1cc(S(=O)(=O)N[C@@H]2CC[C@H](C(=O)O)C2)c(C(F)(F)F)n1
InChIInChI=1S/C11H14F3N3O4S/c1-17-5-8(9(15-17)11(12,13)14)22(20,21)16-7-3-2-6(4-7)10(18)19/h5-7,16H,2-4H2,1H3,(H,18,19)/t6-,7+/m0/s1
InChIKeyXHWPTGQTHANIFJ-NKWVEPMBSA-N
MW341.31 g/mol
LogP0.97
Rot. Bonds4

About cis-(1S,3R)-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylamino]cyclopentane-1-carboxylic acid

cis-(1S,3R)-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylamino]cyclopentane-1-carboxylic acid (PubChem CID 139013700) has the molecular formula C11H14F3N3O4S and a molecular weight of 341.31 g/mol. Its IUPAC name is cis-(1S,3R)-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylamino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylamino]cyclopentane-1-carboxylic acid
PubChem CID139013700
Molecular FormulaC11H14F3N3O4S
Molecular Weight341.31 g/mol
Exact Mass341.07
IUPAC Namecis-(1S,3R)-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylamino]cyclopentane-1-carboxylic acid
SMILESCn1cc(S(=O)(=O)N[C@@H]2CC[C@H](C(=O)O)C2)c(C(F)(F)F)n1
InChIInChI=1S/C11H14F3N3O4S/c1-17-5-8(9(15-17)11(12,13)14)22(20,21)16-7-3-2-6(4-7)10(18)19/h5-7,16H,2-4H2,1H3,(H,18,19)/t6-,7+/m0/s1
InChIKeyXHWPTGQTHANIFJ-NKWVEPMBSA-N
XLogP0.97
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.31
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylamino]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylamino]cyclopentane-1-carboxylic acid (CID 139013700) is cis-(1S,3R)-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylamino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylamino]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylamino]cyclopentane-1-carboxylic acid is Cn1cc(S(=O)(=O)N[C@@H]2CC[C@H](C(=O)O)C2)c(C(F)(F)F)n1.
What is the InChIKey of cis-(1S,3R)-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylamino]cyclopentane-1-carboxylic acid?
The InChIKey is XHWPTGQTHANIFJ-NKWVEPMBSA-N. The full InChI is InChI=1S/C11H14F3N3O4S/c1-17-5-8(9(15-17)11(12,13)14)22(20,21)16-7-3-2-6(4-7)10(18)19/h5-7,16H,2-4H2,1H3,(H,18,19)/t6-,7+/m0/s1.
What are the key properties of cis-(1S,3R)-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylamino]cyclopentane-1-carboxylic acid?
cis-(1S,3R)-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylamino]cyclopentane-1-carboxylic acid has a molecular weight of 341.31 g/mol, XLogP of 0.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylamino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 139013700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).