(2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-(3-pyridin-3-yloxyphenyl)cyclopropane-1-carboxylic acid

C27H21ClN2O5S — CID 69317417

IUPAC(2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-(3-pyridin-3-yloxyphenyl)cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C[C@H]1c1cccc(Oc2cccnc2)c1
InChIInChI=1S/C27H21ClN2O5S/c28-21-10-6-18(7-11-21)19-8-12-24(13-9-19)36(33,34)30-27(26(31)32)16-25(27)20-3-1-4-22(15-20)35-23-5-2-14-29-17-23/h1-15,17,25,30H,16H2,(H,31,32)/t25-,27?/m0/s1
InChIKeyRHOVKBOTMLOAFT-PVCWFJFTSA-N
MW520.99 g/mol
LogP5.48
Rot. Bonds8

About (2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-(3-pyridin-3-yloxyphenyl)cyclopropane-1-carboxylic acid

(2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-(3-pyridin-3-yloxyphenyl)cyclopropane-1-carboxylic acid (PubChem CID 69317417) has the molecular formula C27H21ClN2O5S and a molecular weight of 520.99 g/mol. Its IUPAC name is (2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-(3-pyridin-3-yloxyphenyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-(3-pyridin-3-yloxyphenyl)cyclopropane-1-carboxylic acid
PubChem CID69317417
Molecular FormulaC27H21ClN2O5S
Molecular Weight520.99 g/mol
Exact Mass520.09
IUPAC Name(2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-(3-pyridin-3-yloxyphenyl)cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C[C@H]1c1cccc(Oc2cccnc2)c1
InChIInChI=1S/C27H21ClN2O5S/c28-21-10-6-18(7-11-21)19-8-12-24(13-9-19)36(33,34)30-27(26(31)32)16-25(27)20-3-1-4-22(15-20)35-23-5-2-14-29-17-23/h1-15,17,25,30H,16H2,(H,31,32)/t25-,27?/m0/s1
InChIKeyRHOVKBOTMLOAFT-PVCWFJFTSA-N
XLogP5.48
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.99
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-(3-pyridin-3-yloxyphenyl)cyclopropane-1-carboxylic acid?
The IUPAC name of (2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-(3-pyridin-3-yloxyphenyl)cyclopropane-1-carboxylic acid (CID 69317417) is (2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-(3-pyridin-3-yloxyphenyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for (2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-(3-pyridin-3-yloxyphenyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for (2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-(3-pyridin-3-yloxyphenyl)cyclopropane-1-carboxylic acid is O=C(O)C1(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C[C@H]1c1cccc(Oc2cccnc2)c1.
What is the InChIKey of (2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-(3-pyridin-3-yloxyphenyl)cyclopropane-1-carboxylic acid?
The InChIKey is RHOVKBOTMLOAFT-PVCWFJFTSA-N. The full InChI is InChI=1S/C27H21ClN2O5S/c28-21-10-6-18(7-11-21)19-8-12-24(13-9-19)36(33,34)30-27(26(31)32)16-25(27)20-3-1-4-22(15-20)35-23-5-2-14-29-17-23/h1-15,17,25,30H,16H2,(H,31,32)/t25-,27?/m0/s1.
What are the key properties of (2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-(3-pyridin-3-yloxyphenyl)cyclopropane-1-carboxylic acid?
(2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-(3-pyridin-3-yloxyphenyl)cyclopropane-1-carboxylic acid has a molecular weight of 520.99 g/mol, XLogP of 5.48, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-(3-pyridin-3-yloxyphenyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 69317417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).