trans-(1S,2R)-1-[[5-(6-chloro-3-pyridinyl)thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid

C19H15ClN2O4S2 — CID 11178046

IUPACtrans-(1S,2R)-1-[[5-(6-chloro-3-pyridinyl)thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid
SMILESO=C(O)[C@]1(NS(=O)(=O)c2ccc(-c3ccc(Cl)nc3)s2)C[C@@H]1c1ccccc1
InChIInChI=1S/C19H15ClN2O4S2/c20-16-8-6-13(11-21-16)15-7-9-17(27-15)28(25,26)22-19(18(23)24)10-14(19)12-4-2-1-3-5-12/h1-9,11,14,22H,10H2,(H,23,24)/t14-,19+/m1/s1
InChIKeyRYGAAOJYRIKRGU-KUHUBIRLSA-N
MW434.93 g/mol
LogP3.75
Rot. Bonds6

About trans-(1S,2R)-1-[[5-(6-chloro-3-pyridinyl)thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid

trans-(1S,2R)-1-[[5-(6-chloro-3-pyridinyl)thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid (PubChem CID 11178046) has the molecular formula C19H15ClN2O4S2 and a molecular weight of 434.93 g/mol. Its IUPAC name is trans-(1S,2R)-1-[[5-(6-chloro-3-pyridinyl)thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2R)-1-[[5-(6-chloro-3-pyridinyl)thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid
PubChem CID11178046
Molecular FormulaC19H15ClN2O4S2
Molecular Weight434.93 g/mol
Exact Mass434.02
IUPAC Nametrans-(1S,2R)-1-[[5-(6-chloro-3-pyridinyl)thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid
SMILESO=C(O)[C@]1(NS(=O)(=O)c2ccc(-c3ccc(Cl)nc3)s2)C[C@@H]1c1ccccc1
InChIInChI=1S/C19H15ClN2O4S2/c20-16-8-6-13(11-21-16)15-7-9-17(27-15)28(25,26)22-19(18(23)24)10-14(19)12-4-2-1-3-5-12/h1-9,11,14,22H,10H2,(H,23,24)/t14-,19+/m1/s1
InChIKeyRYGAAOJYRIKRGU-KUHUBIRLSA-N
XLogP3.75
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.93
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-1-[[5-(6-chloro-3-pyridinyl)thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2R)-1-[[5-(6-chloro-3-pyridinyl)thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid (CID 11178046) is trans-(1S,2R)-1-[[5-(6-chloro-3-pyridinyl)thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2R)-1-[[5-(6-chloro-3-pyridinyl)thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2R)-1-[[5-(6-chloro-3-pyridinyl)thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid is O=C(O)[C@]1(NS(=O)(=O)c2ccc(-c3ccc(Cl)nc3)s2)C[C@@H]1c1ccccc1.
What is the InChIKey of trans-(1S,2R)-1-[[5-(6-chloro-3-pyridinyl)thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid?
The InChIKey is RYGAAOJYRIKRGU-KUHUBIRLSA-N. The full InChI is InChI=1S/C19H15ClN2O4S2/c20-16-8-6-13(11-21-16)15-7-9-17(27-15)28(25,26)22-19(18(23)24)10-14(19)12-4-2-1-3-5-12/h1-9,11,14,22H,10H2,(H,23,24)/t14-,19+/m1/s1.
What are the key properties of trans-(1S,2R)-1-[[5-(6-chloro-3-pyridinyl)thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid?
trans-(1S,2R)-1-[[5-(6-chloro-3-pyridinyl)thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid has a molecular weight of 434.93 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-1-[[5-(6-chloro-3-pyridinyl)thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 11178046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).