trans-(1R,2R)-2-[[6-[(4-cyano-2-fluorophenyl)methoxy]naphthalen-2-yl]sulfonylamino]cyclohexane-1-carboxylic acid

C25H23FN2O5S — CID 53329608

IUPACtrans-(1R,2R)-2-[[6-[(4-cyano-2-fluorophenyl)methoxy]naphthalen-2-yl]sulfonylamino]cyclohexane-1-carboxylic acid
SMILESN#Cc1ccc(COc2ccc3cc(S(=O)(=O)N[C@@H]4CCCC[C@H]4C(=O)O)ccc3c2)c(F)c1
InChIInChI=1S/C25H23FN2O5S/c26-23-11-16(14-27)5-6-19(23)15-33-20-9-7-18-13-21(10-8-17(18)12-20)34(31,32)28-24-4-2-1-3-22(24)25(29)30/h5-13,22,24,28H,1-4,15H2,(H,29,30)/t22-,24-/m1/s1
InChIKeyRSDSOZLUWDHKEP-ISKFKSNPSA-N
MW482.53 g/mol
LogP4.35
Rot. Bonds7

About trans-(1R,2R)-2-[[6-[(4-cyano-2-fluorophenyl)methoxy]naphthalen-2-yl]sulfonylamino]cyclohexane-1-carboxylic acid

trans-(1R,2R)-2-[[6-[(4-cyano-2-fluorophenyl)methoxy]naphthalen-2-yl]sulfonylamino]cyclohexane-1-carboxylic acid (PubChem CID 53329608) has the molecular formula C25H23FN2O5S and a molecular weight of 482.53 g/mol. Its IUPAC name is trans-(1R,2R)-2-[[6-[(4-cyano-2-fluorophenyl)methoxy]naphthalen-2-yl]sulfonylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[[6-[(4-cyano-2-fluorophenyl)methoxy]naphthalen-2-yl]sulfonylamino]cyclohexane-1-carboxylic acid
PubChem CID53329608
Molecular FormulaC25H23FN2O5S
Molecular Weight482.53 g/mol
Exact Mass482.13
IUPAC Nametrans-(1R,2R)-2-[[6-[(4-cyano-2-fluorophenyl)methoxy]naphthalen-2-yl]sulfonylamino]cyclohexane-1-carboxylic acid
SMILESN#Cc1ccc(COc2ccc3cc(S(=O)(=O)N[C@@H]4CCCC[C@H]4C(=O)O)ccc3c2)c(F)c1
InChIInChI=1S/C25H23FN2O5S/c26-23-11-16(14-27)5-6-19(23)15-33-20-9-7-18-13-21(10-8-17(18)12-20)34(31,32)28-24-4-2-1-3-22(24)25(29)30/h5-13,22,24,28H,1-4,15H2,(H,29,30)/t22-,24-/m1/s1
InChIKeyRSDSOZLUWDHKEP-ISKFKSNPSA-N
XLogP4.35
TPSA116.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.53
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[[6-[(4-cyano-2-fluorophenyl)methoxy]naphthalen-2-yl]sulfonylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[[6-[(4-cyano-2-fluorophenyl)methoxy]naphthalen-2-yl]sulfonylamino]cyclohexane-1-carboxylic acid (CID 53329608) is trans-(1R,2R)-2-[[6-[(4-cyano-2-fluorophenyl)methoxy]naphthalen-2-yl]sulfonylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[[6-[(4-cyano-2-fluorophenyl)methoxy]naphthalen-2-yl]sulfonylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[[6-[(4-cyano-2-fluorophenyl)methoxy]naphthalen-2-yl]sulfonylamino]cyclohexane-1-carboxylic acid is N#Cc1ccc(COc2ccc3cc(S(=O)(=O)N[C@@H]4CCCC[C@H]4C(=O)O)ccc3c2)c(F)c1.
What is the InChIKey of trans-(1R,2R)-2-[[6-[(4-cyano-2-fluorophenyl)methoxy]naphthalen-2-yl]sulfonylamino]cyclohexane-1-carboxylic acid?
The InChIKey is RSDSOZLUWDHKEP-ISKFKSNPSA-N. The full InChI is InChI=1S/C25H23FN2O5S/c26-23-11-16(14-27)5-6-19(23)15-33-20-9-7-18-13-21(10-8-17(18)12-20)34(31,32)28-24-4-2-1-3-22(24)25(29)30/h5-13,22,24,28H,1-4,15H2,(H,29,30)/t22-,24-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[[6-[(4-cyano-2-fluorophenyl)methoxy]naphthalen-2-yl]sulfonylamino]cyclohexane-1-carboxylic acid?
trans-(1R,2R)-2-[[6-[(4-cyano-2-fluorophenyl)methoxy]naphthalen-2-yl]sulfonylamino]cyclohexane-1-carboxylic acid has a molecular weight of 482.53 g/mol, XLogP of 4.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[[6-[(4-cyano-2-fluorophenyl)methoxy]naphthalen-2-yl]sulfonylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 53329608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).