trans-(1R,2S)-1-[2-(3-carbamoyl-4-methylpyrazol-1-yl)ethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid

C29H27ClN4O5S — CID 69234965

About trans-(1R,2S)-1-[2-(3-carbamoyl-4-methylpyrazol-1-yl)ethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid

trans-(1R,2S)-1-[2-(3-carbamoyl-4-methylpyrazol-1-yl)ethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid (PubChem CID 69234965) has the molecular formula C29H27ClN4O5S and a molecular weight of 579.08 g/mol. Its IUPAC name is trans-(1R,2S)-1-[2-(3-carbamoyl-4-methylpyrazol-1-yl)ethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1R,2S)-1-[2-(3-carbamoyl-4-methylpyrazol-1-yl)ethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid
• PubChem CID: 69234965
• Molecular Formula: C29H27ClN4O5S
• Molecular Weight: 579.08 g/mol
• Exact Mass: 578.14
• IUPAC Name: trans-(1R,2S)-1-[2-(3-carbamoyl-4-methylpyrazol-1-yl)ethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid
• SMILES: Cc1cn(CCN([C@]2(C(=O)O)C[C@H]2c2ccccc2)S(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)nc1C(N)=O
• InChI: InChI=1S/C29H27ClN4O5S/c1-19-18-33(32-26(19)27(31)35)15-16-34(29(28(36)37)17-25(29)22-5-3-2-4-6-22)40(38,39)24-13-9-21(10-14-24)20-7-11-23(30)12-8-20/h2-14,18,25H,15-17H2,1H3,(H2,31,35)(H,36,37)/t25-,29+/m0/s1
• InChIKey: MXIIHMWUJCWCMF-ABYGYWHVSA-N
• XLogP: 4.31
• TPSA: 135.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.08
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-1-[2-(3-carbamoyl-4-methylpyrazol-1-yl)ethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid?

The IUPAC name of trans-(1R,2S)-1-[2-(3-carbamoyl-4-methylpyrazol-1-yl)ethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid (CID 69234965) is trans-(1R,2S)-1-[2-(3-carbamoyl-4-methylpyrazol-1-yl)ethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid.

What is the SMILES notation for trans-(1R,2S)-1-[2-(3-carbamoyl-4-methylpyrazol-1-yl)ethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid?

The canonical SMILES for trans-(1R,2S)-1-[2-(3-carbamoyl-4-methylpyrazol-1-yl)ethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid is Cc1cn(CCN([C@]2(C(=O)O)C[C@H]2c2ccccc2)S(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)nc1C(N)=O.

What is the InChIKey of trans-(1R,2S)-1-[2-(3-carbamoyl-4-methylpyrazol-1-yl)ethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid?

The InChIKey is MXIIHMWUJCWCMF-ABYGYWHVSA-N. The full InChI is InChI=1S/C29H27ClN4O5S/c1-19-18-33(32-26(19)27(31)35)15-16-34(29(28(36)37)17-25(29)22-5-3-2-4-6-22)40(38,39)24-13-9-21(10-14-24)20-7-11-23(30)12-8-20/h2-14,18,25H,15-17H2,1H3,(H2,31,35)(H,36,37)/t25-,29+/m0/s1.

What are the key properties of trans-(1R,2S)-1-[2-(3-carbamoyl-4-methylpyrazol-1-yl)ethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid?

trans-(1R,2S)-1-[2-(3-carbamoyl-4-methylpyrazol-1-yl)ethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid has a molecular weight of 579.08 g/mol, XLogP of 4.31, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2S)-1-[2-(3-carbamoyl-4-methylpyrazol-1-yl)ethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 69234965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).