trans-(1S,3R)-1-[[3-[(2,4-dichlorophenyl)methoxy]pyrrolidin-1-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid

C22H24Cl2N2O5S — CID 70898003

IUPACtrans-(1S,3R)-1-[[3-[(2,4-dichlorophenyl)methoxy]pyrrolidin-1-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid
SMILESCC1[C@H](c2ccccc2)[C@]1(NS(=O)(=O)N1CCC(OCc2ccc(Cl)cc2Cl)C1)C(=O)O
InChIInChI=1S/C22H24Cl2N2O5S/c1-14-20(15-5-3-2-4-6-15)22(14,21(27)28)25-32(29,30)26-10-9-18(12-26)31-13-16-7-8-17(23)11-19(16)24/h2-8,11,14,18,20,25H,9-10,12-13H2,1H3,(H,27,28)/t14?,18?,20-,22+/m1/s1
InChIKeyPFIHOORGDYGCCV-UCGLBJCUSA-N
MW499.42 g/mol
LogP3.68
Rot. Bonds8

About trans-(1S,3R)-1-[[3-[(2,4-dichlorophenyl)methoxy]pyrrolidin-1-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid

trans-(1S,3R)-1-[[3-[(2,4-dichlorophenyl)methoxy]pyrrolidin-1-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid (PubChem CID 70898003) has the molecular formula C22H24Cl2N2O5S and a molecular weight of 499.42 g/mol. Its IUPAC name is trans-(1S,3R)-1-[[3-[(2,4-dichlorophenyl)methoxy]pyrrolidin-1-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3R)-1-[[3-[(2,4-dichlorophenyl)methoxy]pyrrolidin-1-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid
PubChem CID70898003
Molecular FormulaC22H24Cl2N2O5S
Molecular Weight499.42 g/mol
Exact Mass498.08
IUPAC Nametrans-(1S,3R)-1-[[3-[(2,4-dichlorophenyl)methoxy]pyrrolidin-1-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid
SMILESCC1[C@H](c2ccccc2)[C@]1(NS(=O)(=O)N1CCC(OCc2ccc(Cl)cc2Cl)C1)C(=O)O
InChIInChI=1S/C22H24Cl2N2O5S/c1-14-20(15-5-3-2-4-6-15)22(14,21(27)28)25-32(29,30)26-10-9-18(12-26)31-13-16-7-8-17(23)11-19(16)24/h2-8,11,14,18,20,25H,9-10,12-13H2,1H3,(H,27,28)/t14?,18?,20-,22+/m1/s1
InChIKeyPFIHOORGDYGCCV-UCGLBJCUSA-N
XLogP3.68
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.42
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-1-[[3-[(2,4-dichlorophenyl)methoxy]pyrrolidin-1-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,3R)-1-[[3-[(2,4-dichlorophenyl)methoxy]pyrrolidin-1-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid (CID 70898003) is trans-(1S,3R)-1-[[3-[(2,4-dichlorophenyl)methoxy]pyrrolidin-1-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3R)-1-[[3-[(2,4-dichlorophenyl)methoxy]pyrrolidin-1-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3R)-1-[[3-[(2,4-dichlorophenyl)methoxy]pyrrolidin-1-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid is CC1[C@H](c2ccccc2)[C@]1(NS(=O)(=O)N1CCC(OCc2ccc(Cl)cc2Cl)C1)C(=O)O.
What is the InChIKey of trans-(1S,3R)-1-[[3-[(2,4-dichlorophenyl)methoxy]pyrrolidin-1-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid?
The InChIKey is PFIHOORGDYGCCV-UCGLBJCUSA-N. The full InChI is InChI=1S/C22H24Cl2N2O5S/c1-14-20(15-5-3-2-4-6-15)22(14,21(27)28)25-32(29,30)26-10-9-18(12-26)31-13-16-7-8-17(23)11-19(16)24/h2-8,11,14,18,20,25H,9-10,12-13H2,1H3,(H,27,28)/t14?,18?,20-,22+/m1/s1.
What are the key properties of trans-(1S,3R)-1-[[3-[(2,4-dichlorophenyl)methoxy]pyrrolidin-1-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid?
trans-(1S,3R)-1-[[3-[(2,4-dichlorophenyl)methoxy]pyrrolidin-1-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid has a molecular weight of 499.42 g/mol, XLogP of 3.68, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3R)-1-[[3-[(2,4-dichlorophenyl)methoxy]pyrrolidin-1-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 70898003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).