trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-[3-(pyridin-3-ylmethoxy)phenyl]cyclopropane-1-carboxylic acid

C28H23ClN2O5S — CID 67524499

IUPACtrans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-[3-(pyridin-3-ylmethoxy)phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@]1(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C[C@H]1c1cccc(OCc2cccnc2)c1
InChIInChI=1S/C28H23ClN2O5S/c29-23-10-6-20(7-11-23)21-8-12-25(13-9-21)37(34,35)31-28(27(32)33)16-26(28)22-4-1-5-24(15-22)36-18-19-3-2-14-30-17-19/h1-15,17,26,31H,16,18H2,(H,32,33)/t26-,28+/m0/s1
InChIKeyAKAZCJCVQWHNEB-XTEPFMGCSA-N
MW535.02 g/mol
LogP5.27
Rot. Bonds9

About trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-[3-(pyridin-3-ylmethoxy)phenyl]cyclopropane-1-carboxylic acid

trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-[3-(pyridin-3-ylmethoxy)phenyl]cyclopropane-1-carboxylic acid (PubChem CID 67524499) has the molecular formula C28H23ClN2O5S and a molecular weight of 535.02 g/mol. Its IUPAC name is trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-[3-(pyridin-3-ylmethoxy)phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-[3-(pyridin-3-ylmethoxy)phenyl]cyclopropane-1-carboxylic acid
PubChem CID67524499
Molecular FormulaC28H23ClN2O5S
Molecular Weight535.02 g/mol
Exact Mass534.10
IUPAC Nametrans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-[3-(pyridin-3-ylmethoxy)phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@]1(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C[C@H]1c1cccc(OCc2cccnc2)c1
InChIInChI=1S/C28H23ClN2O5S/c29-23-10-6-20(7-11-23)21-8-12-25(13-9-21)37(34,35)31-28(27(32)33)16-26(28)22-4-1-5-24(15-22)36-18-19-3-2-14-30-17-19/h1-15,17,26,31H,16,18H2,(H,32,33)/t26-,28+/m0/s1
InChIKeyAKAZCJCVQWHNEB-XTEPFMGCSA-N
XLogP5.27
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.02
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-[3-(pyridin-3-ylmethoxy)phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-[3-(pyridin-3-ylmethoxy)phenyl]cyclopropane-1-carboxylic acid (CID 67524499) is trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-[3-(pyridin-3-ylmethoxy)phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-[3-(pyridin-3-ylmethoxy)phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-[3-(pyridin-3-ylmethoxy)phenyl]cyclopropane-1-carboxylic acid is O=C(O)[C@@]1(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C[C@H]1c1cccc(OCc2cccnc2)c1.
What is the InChIKey of trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-[3-(pyridin-3-ylmethoxy)phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is AKAZCJCVQWHNEB-XTEPFMGCSA-N. The full InChI is InChI=1S/C28H23ClN2O5S/c29-23-10-6-20(7-11-23)21-8-12-25(13-9-21)37(34,35)31-28(27(32)33)16-26(28)22-4-1-5-24(15-22)36-18-19-3-2-14-30-17-19/h1-15,17,26,31H,16,18H2,(H,32,33)/t26-,28+/m0/s1.
What are the key properties of trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-[3-(pyridin-3-ylmethoxy)phenyl]cyclopropane-1-carboxylic acid?
trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-[3-(pyridin-3-ylmethoxy)phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 535.02 g/mol, XLogP of 5.27, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-[3-(pyridin-3-ylmethoxy)phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 67524499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).