trans-(1R,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-(trifluoromethylsulfonylamino)phenyl]cyclopropane-1-carboxylic acid

C21H16ClF3N2O6S3 — CID 67525494

IUPACtrans-(1R,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-(trifluoromethylsulfonylamino)phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@]1(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)s2)C[C@H]1c1cccc(NS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C21H16ClF3N2O6S3/c22-14-6-4-12(5-7-14)17-8-9-18(34-17)35(30,31)27-20(19(28)29)11-16(20)13-2-1-3-15(10-13)26-36(32,33)21(23,24)25/h1-10,16,26-27H,11H2,(H,28,29)/t16-,20+/m0/s1
InChIKeyGWBDZXHWNUZDLO-OXJNMPFZSA-N
MW581.02 g/mol
LogP4.62
Rot. Bonds8

About trans-(1R,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-(trifluoromethylsulfonylamino)phenyl]cyclopropane-1-carboxylic acid

trans-(1R,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-(trifluoromethylsulfonylamino)phenyl]cyclopropane-1-carboxylic acid (PubChem CID 67525494) has the molecular formula C21H16ClF3N2O6S3 and a molecular weight of 581.02 g/mol. Its IUPAC name is trans-(1R,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-(trifluoromethylsulfonylamino)phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-(trifluoromethylsulfonylamino)phenyl]cyclopropane-1-carboxylic acid
PubChem CID67525494
Molecular FormulaC21H16ClF3N2O6S3
Molecular Weight581.02 g/mol
Exact Mass579.98
IUPAC Nametrans-(1R,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-(trifluoromethylsulfonylamino)phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@]1(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)s2)C[C@H]1c1cccc(NS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C21H16ClF3N2O6S3/c22-14-6-4-12(5-7-14)17-8-9-18(34-17)35(30,31)27-20(19(28)29)11-16(20)13-2-1-3-15(10-13)26-36(32,33)21(23,24)25/h1-10,16,26-27H,11H2,(H,28,29)/t16-,20+/m0/s1
InChIKeyGWBDZXHWNUZDLO-OXJNMPFZSA-N
XLogP4.62
TPSA129.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.02
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-(trifluoromethylsulfonylamino)phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-(trifluoromethylsulfonylamino)phenyl]cyclopropane-1-carboxylic acid (CID 67525494) is trans-(1R,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-(trifluoromethylsulfonylamino)phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-(trifluoromethylsulfonylamino)phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-(trifluoromethylsulfonylamino)phenyl]cyclopropane-1-carboxylic acid is O=C(O)[C@@]1(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)s2)C[C@H]1c1cccc(NS(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of trans-(1R,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-(trifluoromethylsulfonylamino)phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is GWBDZXHWNUZDLO-OXJNMPFZSA-N. The full InChI is InChI=1S/C21H16ClF3N2O6S3/c22-14-6-4-12(5-7-14)17-8-9-18(34-17)35(30,31)27-20(19(28)29)11-16(20)13-2-1-3-15(10-13)26-36(32,33)21(23,24)25/h1-10,16,26-27H,11H2,(H,28,29)/t16-,20+/m0/s1.
What are the key properties of trans-(1R,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-(trifluoromethylsulfonylamino)phenyl]cyclopropane-1-carboxylic acid?
trans-(1R,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-(trifluoromethylsulfonylamino)phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 581.02 g/mol, XLogP of 4.62, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-(trifluoromethylsulfonylamino)phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 67525494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).