trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)cyclopropane-1-carboxylic acid

C26H25ClN2O4S — CID 67524469

IUPACtrans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)cyclopropane-1-carboxylic acid
SMILESCN1CCc2ccc([C@@H]3C[C@]3(NS(=O)(=O)c3ccc(-c4ccc(Cl)cc4)cc3)C(=O)O)cc2C1
InChIInChI=1S/C26H25ClN2O4S/c1-29-13-12-19-2-3-20(14-21(19)16-29)24-15-26(24,25(30)31)28-34(32,33)23-10-6-18(7-11-23)17-4-8-22(27)9-5-17/h2-11,14,24,28H,12-13,15-16H2,1H3,(H,30,31)/t24-,26+/m0/s1
InChIKeyRXAOFCYIDCKVJL-AZGAKELHSA-N
MW497.02 g/mol
LogP4.28
Rot. Bonds6

About trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)cyclopropane-1-carboxylic acid

trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)cyclopropane-1-carboxylic acid (PubChem CID 67524469) has the molecular formula C26H25ClN2O4S and a molecular weight of 497.02 g/mol. Its IUPAC name is trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)cyclopropane-1-carboxylic acid
PubChem CID67524469
Molecular FormulaC26H25ClN2O4S
Molecular Weight497.02 g/mol
Exact Mass496.12
IUPAC Nametrans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)cyclopropane-1-carboxylic acid
SMILESCN1CCc2ccc([C@@H]3C[C@]3(NS(=O)(=O)c3ccc(-c4ccc(Cl)cc4)cc3)C(=O)O)cc2C1
InChIInChI=1S/C26H25ClN2O4S/c1-29-13-12-19-2-3-20(14-21(19)16-29)24-15-26(24,25(30)31)28-34(32,33)23-10-6-18(7-11-23)17-4-8-22(27)9-5-17/h2-11,14,24,28H,12-13,15-16H2,1H3,(H,30,31)/t24-,26+/m0/s1
InChIKeyRXAOFCYIDCKVJL-AZGAKELHSA-N
XLogP4.28
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.02
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)cyclopropane-1-carboxylic acid (CID 67524469) is trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)cyclopropane-1-carboxylic acid is CN1CCc2ccc([C@@H]3C[C@]3(NS(=O)(=O)c3ccc(-c4ccc(Cl)cc4)cc3)C(=O)O)cc2C1.
What is the InChIKey of trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)cyclopropane-1-carboxylic acid?
The InChIKey is RXAOFCYIDCKVJL-AZGAKELHSA-N. The full InChI is InChI=1S/C26H25ClN2O4S/c1-29-13-12-19-2-3-20(14-21(19)16-29)24-15-26(24,25(30)31)28-34(32,33)23-10-6-18(7-11-23)17-4-8-22(27)9-5-17/h2-11,14,24,28H,12-13,15-16H2,1H3,(H,30,31)/t24-,26+/m0/s1.
What are the key properties of trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)cyclopropane-1-carboxylic acid?
trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)cyclopropane-1-carboxylic acid has a molecular weight of 497.02 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 67524469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).