trans-(1S,2R)-1-[[5-(4-chloropyrazol-1-yl)thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid

C17H14ClN3O4S2 — CID 46882636

IUPACtrans-(1S,2R)-1-[[5-(4-chloropyrazol-1-yl)thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid
SMILESO=C(O)[C@]1(NS(=O)(=O)c2ccc(-n3cc(Cl)cn3)s2)C[C@@H]1c1ccccc1
InChIInChI=1S/C17H14ClN3O4S2/c18-12-9-19-21(10-12)14-6-7-15(26-14)27(24,25)20-17(16(22)23)8-13(17)11-4-2-1-3-5-11/h1-7,9-10,13,20H,8H2,(H,22,23)/t13-,17+/m1/s1
InChIKeyRZNLKLDILSYSNA-DYVFJYSZSA-N
MW423.90 g/mol
LogP2.88
Rot. Bonds6

About trans-(1S,2R)-1-[[5-(4-chloropyrazol-1-yl)thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid

trans-(1S,2R)-1-[[5-(4-chloropyrazol-1-yl)thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid (PubChem CID 46882636) has the molecular formula C17H14ClN3O4S2 and a molecular weight of 423.90 g/mol. Its IUPAC name is trans-(1S,2R)-1-[[5-(4-chloropyrazol-1-yl)thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2R)-1-[[5-(4-chloropyrazol-1-yl)thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid
PubChem CID46882636
Molecular FormulaC17H14ClN3O4S2
Molecular Weight423.90 g/mol
Exact Mass423.01
IUPAC Nametrans-(1S,2R)-1-[[5-(4-chloropyrazol-1-yl)thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid
SMILESO=C(O)[C@]1(NS(=O)(=O)c2ccc(-n3cc(Cl)cn3)s2)C[C@@H]1c1ccccc1
InChIInChI=1S/C17H14ClN3O4S2/c18-12-9-19-21(10-12)14-6-7-15(26-14)27(24,25)20-17(16(22)23)8-13(17)11-4-2-1-3-5-11/h1-7,9-10,13,20H,8H2,(H,22,23)/t13-,17+/m1/s1
InChIKeyRZNLKLDILSYSNA-DYVFJYSZSA-N
XLogP2.88
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.90
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-1-[[5-(4-chloropyrazol-1-yl)thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2R)-1-[[5-(4-chloropyrazol-1-yl)thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid (CID 46882636) is trans-(1S,2R)-1-[[5-(4-chloropyrazol-1-yl)thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2R)-1-[[5-(4-chloropyrazol-1-yl)thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2R)-1-[[5-(4-chloropyrazol-1-yl)thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid is O=C(O)[C@]1(NS(=O)(=O)c2ccc(-n3cc(Cl)cn3)s2)C[C@@H]1c1ccccc1.
What is the InChIKey of trans-(1S,2R)-1-[[5-(4-chloropyrazol-1-yl)thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid?
The InChIKey is RZNLKLDILSYSNA-DYVFJYSZSA-N. The full InChI is InChI=1S/C17H14ClN3O4S2/c18-12-9-19-21(10-12)14-6-7-15(26-14)27(24,25)20-17(16(22)23)8-13(17)11-4-2-1-3-5-11/h1-7,9-10,13,20H,8H2,(H,22,23)/t13-,17+/m1/s1.
What are the key properties of trans-(1S,2R)-1-[[5-(4-chloropyrazol-1-yl)thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid?
trans-(1S,2R)-1-[[5-(4-chloropyrazol-1-yl)thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid has a molecular weight of 423.90 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-1-[[5-(4-chloropyrazol-1-yl)thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 46882636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).