trans-(1R,2S)-1-[1H-benzimidazol-2-ylmethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid

C30H24ClN3O4S — CID 25072570

IUPACtrans-(1R,2S)-1-[1H-benzimidazol-2-ylmethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@]1(N(Cc2nc3ccccc3[nH]2)S(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C[C@H]1c1ccccc1
InChIInChI=1S/C30H24ClN3O4S/c31-23-14-10-20(11-15-23)21-12-16-24(17-13-21)39(37,38)34(19-28-32-26-8-4-5-9-27(26)33-28)30(29(35)36)18-25(30)22-6-2-1-3-7-22/h1-17,25H,18-19H2,(H,32,33)(H,35,36)/t25-,30+/m0/s1
InChIKeyGAYLCPNJMOJTPE-SETSBSEESA-N
MW558.06 g/mol
LogP6.09
Rot. Bonds8

About trans-(1R,2S)-1-[1H-benzimidazol-2-ylmethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid

trans-(1R,2S)-1-[1H-benzimidazol-2-ylmethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid (PubChem CID 25072570) has the molecular formula C30H24ClN3O4S and a molecular weight of 558.06 g/mol. Its IUPAC name is trans-(1R,2S)-1-[1H-benzimidazol-2-ylmethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2S)-1-[1H-benzimidazol-2-ylmethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid
PubChem CID25072570
Molecular FormulaC30H24ClN3O4S
Molecular Weight558.06 g/mol
Exact Mass557.12
IUPAC Nametrans-(1R,2S)-1-[1H-benzimidazol-2-ylmethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@]1(N(Cc2nc3ccccc3[nH]2)S(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C[C@H]1c1ccccc1
InChIInChI=1S/C30H24ClN3O4S/c31-23-14-10-20(11-15-23)21-12-16-24(17-13-21)39(37,38)34(19-28-32-26-8-4-5-9-27(26)33-28)30(29(35)36)18-25(30)22-6-2-1-3-7-22/h1-17,25H,18-19H2,(H,32,33)(H,35,36)/t25-,30+/m0/s1
InChIKeyGAYLCPNJMOJTPE-SETSBSEESA-N
XLogP6.09
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.06
LogP ≤ 56.09
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-[1H-benzimidazol-2-ylmethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2S)-1-[1H-benzimidazol-2-ylmethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid (CID 25072570) is trans-(1R,2S)-1-[1H-benzimidazol-2-ylmethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2S)-1-[1H-benzimidazol-2-ylmethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2S)-1-[1H-benzimidazol-2-ylmethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid is O=C(O)[C@@]1(N(Cc2nc3ccccc3[nH]2)S(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C[C@H]1c1ccccc1.
What is the InChIKey of trans-(1R,2S)-1-[1H-benzimidazol-2-ylmethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid?
The InChIKey is GAYLCPNJMOJTPE-SETSBSEESA-N. The full InChI is InChI=1S/C30H24ClN3O4S/c31-23-14-10-20(11-15-23)21-12-16-24(17-13-21)39(37,38)34(19-28-32-26-8-4-5-9-27(26)33-28)30(29(35)36)18-25(30)22-6-2-1-3-7-22/h1-17,25H,18-19H2,(H,32,33)(H,35,36)/t25-,30+/m0/s1.
What are the key properties of trans-(1R,2S)-1-[1H-benzimidazol-2-ylmethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid?
trans-(1R,2S)-1-[1H-benzimidazol-2-ylmethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid has a molecular weight of 558.06 g/mol, XLogP of 6.09, 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-[1H-benzimidazol-2-ylmethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 25072570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).