trans-(1S,3R)-1-[[4-(4-chlorophenyl)piperazin-1-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid

C21H24ClN3O4S — CID 70897945

IUPACtrans-(1S,3R)-1-[[4-(4-chlorophenyl)piperazin-1-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid
SMILESCC1[C@H](c2ccccc2)[C@]1(NS(=O)(=O)N1CCN(c2ccc(Cl)cc2)CC1)C(=O)O
InChIInChI=1S/C21H24ClN3O4S/c1-15-19(16-5-3-2-4-6-16)21(15,20(26)27)23-30(28,29)25-13-11-24(12-14-25)18-9-7-17(22)8-10-18/h2-10,15,19,23H,11-14H2,1H3,(H,26,27)/t15?,19-,21+/m1/s1
InChIKeyGCYXMFHUCWJAKI-LIRQYPNKSA-N
MW449.96 g/mol
LogP2.55
Rot. Bonds6

About trans-(1S,3R)-1-[[4-(4-chlorophenyl)piperazin-1-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid

trans-(1S,3R)-1-[[4-(4-chlorophenyl)piperazin-1-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid (PubChem CID 70897945) has the molecular formula C21H24ClN3O4S and a molecular weight of 449.96 g/mol. Its IUPAC name is trans-(1S,3R)-1-[[4-(4-chlorophenyl)piperazin-1-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3R)-1-[[4-(4-chlorophenyl)piperazin-1-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid
PubChem CID70897945
Molecular FormulaC21H24ClN3O4S
Molecular Weight449.96 g/mol
Exact Mass449.12
IUPAC Nametrans-(1S,3R)-1-[[4-(4-chlorophenyl)piperazin-1-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid
SMILESCC1[C@H](c2ccccc2)[C@]1(NS(=O)(=O)N1CCN(c2ccc(Cl)cc2)CC1)C(=O)O
InChIInChI=1S/C21H24ClN3O4S/c1-15-19(16-5-3-2-4-6-16)21(15,20(26)27)23-30(28,29)25-13-11-24(12-14-25)18-9-7-17(22)8-10-18/h2-10,15,19,23H,11-14H2,1H3,(H,26,27)/t15?,19-,21+/m1/s1
InChIKeyGCYXMFHUCWJAKI-LIRQYPNKSA-N
XLogP2.55
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.96
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-1-[[4-(4-chlorophenyl)piperazin-1-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,3R)-1-[[4-(4-chlorophenyl)piperazin-1-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid (CID 70897945) is trans-(1S,3R)-1-[[4-(4-chlorophenyl)piperazin-1-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3R)-1-[[4-(4-chlorophenyl)piperazin-1-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3R)-1-[[4-(4-chlorophenyl)piperazin-1-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid is CC1[C@H](c2ccccc2)[C@]1(NS(=O)(=O)N1CCN(c2ccc(Cl)cc2)CC1)C(=O)O.
What is the InChIKey of trans-(1S,3R)-1-[[4-(4-chlorophenyl)piperazin-1-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid?
The InChIKey is GCYXMFHUCWJAKI-LIRQYPNKSA-N. The full InChI is InChI=1S/C21H24ClN3O4S/c1-15-19(16-5-3-2-4-6-16)21(15,20(26)27)23-30(28,29)25-13-11-24(12-14-25)18-9-7-17(22)8-10-18/h2-10,15,19,23H,11-14H2,1H3,(H,26,27)/t15?,19-,21+/m1/s1.
What are the key properties of trans-(1S,3R)-1-[[4-(4-chlorophenyl)piperazin-1-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid?
trans-(1S,3R)-1-[[4-(4-chlorophenyl)piperazin-1-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid has a molecular weight of 449.96 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3R)-1-[[4-(4-chlorophenyl)piperazin-1-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 70897945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).