2-[[1-carboxy-2-[3-(trifluoromethylsulfonylamino)phenyl]cyclopropyl]-sulfinatoamino]-5-(4-chlorophenyl)thiophene

C21H15ClF3N2O6S3- — CID 90911791

IUPAC2-[[1-carboxy-2-[3-(trifluoromethylsulfonylamino)phenyl]cyclopropyl]-sulfinatoamino]-5-(4-chlorophenyl)thiophene
SMILESO=C(O)C1(N(c2ccc(-c3ccc(Cl)cc3)s2)S(=O)[O-])CC1c1cccc(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)27(35(30)31)20(19(28)29)11-16(20)13-2-1-3-15(10-13)26-36(32,33)21(23,24)25/h1-10,16,26H,11H2,(H,28,29)(H,30,31)/p-1
InChIKeyMBSRTOQGXKJOBU-UHFFFAOYSA-M
MW580.01 g/mol
LogP4.94
Rot. Bonds8

About 2-[[1-carboxy-2-[3-(trifluoromethylsulfonylamino)phenyl]cyclopropyl]-sulfinatoamino]-5-(4-chlorophenyl)thiophene

2-[[1-carboxy-2-[3-(trifluoromethylsulfonylamino)phenyl]cyclopropyl]-sulfinatoamino]-5-(4-chlorophenyl)thiophene (PubChem CID 90911791) has the molecular formula C21H15ClF3N2O6S3- and a molecular weight of 580.01 g/mol. Its IUPAC name is 2-[[1-carboxy-2-[3-(trifluoromethylsulfonylamino)phenyl]cyclopropyl]-sulfinatoamino]-5-(4-chlorophenyl)thiophene.

Molecular Properties

Compound Name2-[[1-carboxy-2-[3-(trifluoromethylsulfonylamino)phenyl]cyclopropyl]-sulfinatoamino]-5-(4-chlorophenyl)thiophene
PubChem CID90911791
Molecular FormulaC21H15ClF3N2O6S3-
Molecular Weight580.01 g/mol
Exact Mass578.97
IUPAC Name2-[[1-carboxy-2-[3-(trifluoromethylsulfonylamino)phenyl]cyclopropyl]-sulfinatoamino]-5-(4-chlorophenyl)thiophene
SMILESO=C(O)C1(N(c2ccc(-c3ccc(Cl)cc3)s2)S(=O)[O-])CC1c1cccc(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)27(35(30)31)20(19(28)29)11-16(20)13-2-1-3-15(10-13)26-36(32,33)21(23,24)25/h1-10,16,26H,11H2,(H,28,29)(H,30,31)/p-1
InChIKeyMBSRTOQGXKJOBU-UHFFFAOYSA-M
XLogP4.94
TPSA126.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.01
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-carboxy-2-[3-(trifluoromethylsulfonylamino)phenyl]cyclopropyl]-sulfinatoamino]-5-(4-chlorophenyl)thiophene?
The IUPAC name of 2-[[1-carboxy-2-[3-(trifluoromethylsulfonylamino)phenyl]cyclopropyl]-sulfinatoamino]-5-(4-chlorophenyl)thiophene (CID 90911791) is 2-[[1-carboxy-2-[3-(trifluoromethylsulfonylamino)phenyl]cyclopropyl]-sulfinatoamino]-5-(4-chlorophenyl)thiophene.
What is the SMILES notation for 2-[[1-carboxy-2-[3-(trifluoromethylsulfonylamino)phenyl]cyclopropyl]-sulfinatoamino]-5-(4-chlorophenyl)thiophene?
The canonical SMILES for 2-[[1-carboxy-2-[3-(trifluoromethylsulfonylamino)phenyl]cyclopropyl]-sulfinatoamino]-5-(4-chlorophenyl)thiophene is O=C(O)C1(N(c2ccc(-c3ccc(Cl)cc3)s2)S(=O)[O-])CC1c1cccc(NS(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of 2-[[1-carboxy-2-[3-(trifluoromethylsulfonylamino)phenyl]cyclopropyl]-sulfinatoamino]-5-(4-chlorophenyl)thiophene?
The InChIKey is MBSRTOQGXKJOBU-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H16ClF3N2O6S3/c22-14-6-4-12(5-7-14)17-8-9-18(34-17)27(35(30)31)20(19(28)29)11-16(20)13-2-1-3-15(10-13)26-36(32,33)21(23,24)25/h1-10,16,26H,11H2,(H,28,29)(H,30,31)/p-1.
What are the key properties of 2-[[1-carboxy-2-[3-(trifluoromethylsulfonylamino)phenyl]cyclopropyl]-sulfinatoamino]-5-(4-chlorophenyl)thiophene?
2-[[1-carboxy-2-[3-(trifluoromethylsulfonylamino)phenyl]cyclopropyl]-sulfinatoamino]-5-(4-chlorophenyl)thiophene has a molecular weight of 580.01 g/mol, XLogP of 4.94, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-carboxy-2-[3-(trifluoromethylsulfonylamino)phenyl]cyclopropyl]-sulfinatoamino]-5-(4-chlorophenyl)thiophene is sourced from PubChem (CID 90911791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).