trans-(1R,2S)-1-[carboxymethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-(4-methylphenyl)cyclopropane-1-carboxylic acid

C25H22ClNO6S — CID 25070994

IUPACtrans-(1R,2S)-1-[carboxymethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-(4-methylphenyl)cyclopropane-1-carboxylic acid
SMILESCc1ccc([C@@H]2C[C@@]2(C(=O)O)N(CC(=O)O)S(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)cc1
InChIInChI=1S/C25H22ClNO6S/c1-16-2-4-19(5-3-16)22-14-25(22,24(30)31)27(15-23(28)29)34(32,33)21-12-8-18(9-13-21)17-6-10-20(26)11-7-17/h2-13,22H,14-15H2,1H3,(H,28,29)(H,30,31)/t22-,25+/m0/s1
InChIKeyGTRHBMDRCCOLCM-WIOPSUGQSA-N
MW499.97 g/mol
LogP4.40
Rot. Bonds8

About trans-(1R,2S)-1-[carboxymethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-(4-methylphenyl)cyclopropane-1-carboxylic acid

trans-(1R,2S)-1-[carboxymethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-(4-methylphenyl)cyclopropane-1-carboxylic acid (PubChem CID 25070994) has the molecular formula C25H22ClNO6S and a molecular weight of 499.97 g/mol. Its IUPAC name is trans-(1R,2S)-1-[carboxymethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-(4-methylphenyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2S)-1-[carboxymethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-(4-methylphenyl)cyclopropane-1-carboxylic acid
PubChem CID25070994
Molecular FormulaC25H22ClNO6S
Molecular Weight499.97 g/mol
Exact Mass499.09
IUPAC Nametrans-(1R,2S)-1-[carboxymethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-(4-methylphenyl)cyclopropane-1-carboxylic acid
SMILESCc1ccc([C@@H]2C[C@@]2(C(=O)O)N(CC(=O)O)S(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)cc1
InChIInChI=1S/C25H22ClNO6S/c1-16-2-4-19(5-3-16)22-14-25(22,24(30)31)27(15-23(28)29)34(32,33)21-12-8-18(9-13-21)17-6-10-20(26)11-7-17/h2-13,22H,14-15H2,1H3,(H,28,29)(H,30,31)/t22-,25+/m0/s1
InChIKeyGTRHBMDRCCOLCM-WIOPSUGQSA-N
XLogP4.40
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.97
LogP ≤ 54.40
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-[carboxymethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-(4-methylphenyl)cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2S)-1-[carboxymethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-(4-methylphenyl)cyclopropane-1-carboxylic acid (CID 25070994) is trans-(1R,2S)-1-[carboxymethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-(4-methylphenyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2S)-1-[carboxymethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-(4-methylphenyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2S)-1-[carboxymethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-(4-methylphenyl)cyclopropane-1-carboxylic acid is Cc1ccc([C@@H]2C[C@@]2(C(=O)O)N(CC(=O)O)S(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)cc1.
What is the InChIKey of trans-(1R,2S)-1-[carboxymethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-(4-methylphenyl)cyclopropane-1-carboxylic acid?
The InChIKey is GTRHBMDRCCOLCM-WIOPSUGQSA-N. The full InChI is InChI=1S/C25H22ClNO6S/c1-16-2-4-19(5-3-16)22-14-25(22,24(30)31)27(15-23(28)29)34(32,33)21-12-8-18(9-13-21)17-6-10-20(26)11-7-17/h2-13,22H,14-15H2,1H3,(H,28,29)(H,30,31)/t22-,25+/m0/s1.
What are the key properties of trans-(1R,2S)-1-[carboxymethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-(4-methylphenyl)cyclopropane-1-carboxylic acid?
trans-(1R,2S)-1-[carboxymethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-(4-methylphenyl)cyclopropane-1-carboxylic acid has a molecular weight of 499.97 g/mol, XLogP of 4.40, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-1-[carboxymethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-(4-methylphenyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 25070994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).