1-[[5-(5-chloro-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-[3-(trifluoromethylsulfonylamino)phenyl]cyclopropane-1-carboxylic acid

C20H15ClF3N3O6S3 — CID 59863236

IUPAC1-[[5-(5-chloro-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-[3-(trifluoromethylsulfonylamino)phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(NS(=O)(=O)c2ccc(-c3ccc(Cl)cn3)s2)CC1c1cccc(NS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C20H15ClF3N3O6S3/c21-12-4-5-15(25-10-12)16-6-7-17(34-16)35(30,31)27-19(18(28)29)9-14(19)11-2-1-3-13(8-11)26-36(32,33)20(22,23)24/h1-8,10,14,26-27H,9H2,(H,28,29)
InChIKeyRNZJYHMGKBLLLQ-UHFFFAOYSA-N
MW582.00 g/mol
LogP4.01
Rot. Bonds8

About 1-[[5-(5-chloro-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-[3-(trifluoromethylsulfonylamino)phenyl]cyclopropane-1-carboxylic acid

1-[[5-(5-chloro-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-[3-(trifluoromethylsulfonylamino)phenyl]cyclopropane-1-carboxylic acid (PubChem CID 59863236) has the molecular formula C20H15ClF3N3O6S3 and a molecular weight of 582.00 g/mol. Its IUPAC name is 1-[[5-(5-chloro-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-[3-(trifluoromethylsulfonylamino)phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[5-(5-chloro-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-[3-(trifluoromethylsulfonylamino)phenyl]cyclopropane-1-carboxylic acid
PubChem CID59863236
Molecular FormulaC20H15ClF3N3O6S3
Molecular Weight582.00 g/mol
Exact Mass580.98
IUPAC Name1-[[5-(5-chloro-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-[3-(trifluoromethylsulfonylamino)phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(NS(=O)(=O)c2ccc(-c3ccc(Cl)cn3)s2)CC1c1cccc(NS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C20H15ClF3N3O6S3/c21-12-4-5-15(25-10-12)16-6-7-17(34-16)35(30,31)27-19(18(28)29)9-14(19)11-2-1-3-13(8-11)26-36(32,33)20(22,23)24/h1-8,10,14,26-27H,9H2,(H,28,29)
InChIKeyRNZJYHMGKBLLLQ-UHFFFAOYSA-N
XLogP4.01
TPSA142.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.00
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[[5-(5-chloro-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-[3-(trifluoromethylsulfonylamino)phenyl]cyclopropane-1-carboxylic acid with MolForge

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Related Compounds

(1S,2R)-1-(5-(5-chloropyridin-2-yl)thiophene-2-sulfonamido)-2-phenylcyclopropanecarboxylic acid
CID 46882635
3-[3-[3-[(4-Chlorophenyl)sulfonylamino]propyl]-5-(pyridin-3-ylmethyl)thiophen-2-yl]propanoic acid
CID 9805108
3-[4-[3-[(4-Chlorophenyl)sulfonylamino]propyl]-5-(pyridin-3-ylmethyl)thiophen-2-yl]propanoic acid
CID 44213399
trans-(1S,2R)-1-[[5-(5-fluoro-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid
CID 59692564
trans-(1S,2R)-1-[[5-(3,5-difluoro-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid
CID 59692906
1-[[5-(5-Chloro-2-pyridinyl)thiophen-2-yl]sulfanylamino]-2-[3-(trifluoromethylsulfonylamino)phenyl]cyclopropane-1-carboxylic acid
CID 89220782
2-[[5-(3,5-Difluoro-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylbutanoic acid
CID 143065367
trans-(1S,2R)-1-[[5-(6-chloro-3-pyridinyl)thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid
CID 11178046
1-[[5-(4-Chlorophenyl)thiophen-2-yl]sulfonylamino]-2-pyridin-3-ylcyclopropane-1-carboxylic acid
CID 11189747
1-[[5-(4-Chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-[(pyridin-3-ylamino)methyl]phenyl]cyclopropane-1-carboxylic acid
CID 11226492
1-[[5-(5-Chloro-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-[3-(methoxymethyl)phenyl]cyclopropane-1-carboxylic acid
CID 11248606
1-[[5-(5-Chloro-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-[3-(pyrazol-1-ylmethyl)phenyl]cyclopropane-1-carboxylic acid
CID 11295276

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(5-chloro-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-[3-(trifluoromethylsulfonylamino)phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[5-(5-chloro-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-[3-(trifluoromethylsulfonylamino)phenyl]cyclopropane-1-carboxylic acid (CID 59863236) is 1-[[5-(5-chloro-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-[3-(trifluoromethylsulfonylamino)phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[5-(5-chloro-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-[3-(trifluoromethylsulfonylamino)phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[5-(5-chloro-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-[3-(trifluoromethylsulfonylamino)phenyl]cyclopropane-1-carboxylic acid is O=C(O)C1(NS(=O)(=O)c2ccc(-c3ccc(Cl)cn3)s2)CC1c1cccc(NS(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of 1-[[5-(5-chloro-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-[3-(trifluoromethylsulfonylamino)phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is RNZJYHMGKBLLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF3N3O6S3/c21-12-4-5-15(25-10-12)16-6-7-17(34-16)35(30,31)27-19(18(28)29)9-14(19)11-2-1-3-13(8-11)26-36(32,33)20(22,23)24/h1-8,10,14,26-27H,9H2,(H,28,29).
What are the key properties of 1-[[5-(5-chloro-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-[3-(trifluoromethylsulfonylamino)phenyl]cyclopropane-1-carboxylic acid?
1-[[5-(5-chloro-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-[3-(trifluoromethylsulfonylamino)phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 582.00 g/mol, XLogP of 4.01, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(5-chloro-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-[3-(trifluoromethylsulfonylamino)phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 59863236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).