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

C18H16ClN3O4S2 — CID 46882718

IUPACtrans-(1S,2R)-1-[[5-(4-chloropyrazol-1-yl)thiophen-2-yl]sulfonylamino]-2-phenylcyclobutane-1-carboxylic acid
SMILESO=C(O)[C@]1(NS(=O)(=O)c2ccc(-n3cc(Cl)cn3)s2)CC[C@@H]1c1ccccc1
InChIInChI=1S/C18H16ClN3O4S2/c19-13-10-20-22(11-13)15-6-7-16(27-15)28(25,26)21-18(17(23)24)9-8-14(18)12-4-2-1-3-5-12/h1-7,10-11,14,21H,8-9H2,(H,23,24)/t14-,18+/m1/s1
InChIKeyPATYFZFVUUSJMQ-KDOFPFPSSA-N
MW437.93 g/mol
LogP3.27
Rot. Bonds6

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

trans-(1S,2R)-1-[[5-(4-chloropyrazol-1-yl)thiophen-2-yl]sulfonylamino]-2-phenylcyclobutane-1-carboxylic acid (PubChem CID 46882718) has the molecular formula C18H16ClN3O4S2 and a molecular weight of 437.93 g/mol. Its IUPAC name is trans-(1S,2R)-1-[[5-(4-chloropyrazol-1-yl)thiophen-2-yl]sulfonylamino]-2-phenylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2R)-1-[[5-(4-chloropyrazol-1-yl)thiophen-2-yl]sulfonylamino]-2-phenylcyclobutane-1-carboxylic acid
PubChem CID46882718
Molecular FormulaC18H16ClN3O4S2
Molecular Weight437.93 g/mol
Exact Mass437.03
IUPAC Nametrans-(1S,2R)-1-[[5-(4-chloropyrazol-1-yl)thiophen-2-yl]sulfonylamino]-2-phenylcyclobutane-1-carboxylic acid
SMILESO=C(O)[C@]1(NS(=O)(=O)c2ccc(-n3cc(Cl)cn3)s2)CC[C@@H]1c1ccccc1
InChIInChI=1S/C18H16ClN3O4S2/c19-13-10-20-22(11-13)15-6-7-16(27-15)28(25,26)21-18(17(23)24)9-8-14(18)12-4-2-1-3-5-12/h1-7,10-11,14,21H,8-9H2,(H,23,24)/t14-,18+/m1/s1
InChIKeyPATYFZFVUUSJMQ-KDOFPFPSSA-N
XLogP3.27
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.93
LogP ≤ 53.27
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-phenylcyclobutane-1-carboxylic acid?
The IUPAC name of trans-(1S,2R)-1-[[5-(4-chloropyrazol-1-yl)thiophen-2-yl]sulfonylamino]-2-phenylcyclobutane-1-carboxylic acid (CID 46882718) is trans-(1S,2R)-1-[[5-(4-chloropyrazol-1-yl)thiophen-2-yl]sulfonylamino]-2-phenylcyclobutane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2R)-1-[[5-(4-chloropyrazol-1-yl)thiophen-2-yl]sulfonylamino]-2-phenylcyclobutane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2R)-1-[[5-(4-chloropyrazol-1-yl)thiophen-2-yl]sulfonylamino]-2-phenylcyclobutane-1-carboxylic acid is O=C(O)[C@]1(NS(=O)(=O)c2ccc(-n3cc(Cl)cn3)s2)CC[C@@H]1c1ccccc1.
What is the InChIKey of trans-(1S,2R)-1-[[5-(4-chloropyrazol-1-yl)thiophen-2-yl]sulfonylamino]-2-phenylcyclobutane-1-carboxylic acid?
The InChIKey is PATYFZFVUUSJMQ-KDOFPFPSSA-N. The full InChI is InChI=1S/C18H16ClN3O4S2/c19-13-10-20-22(11-13)15-6-7-16(27-15)28(25,26)21-18(17(23)24)9-8-14(18)12-4-2-1-3-5-12/h1-7,10-11,14,21H,8-9H2,(H,23,24)/t14-,18+/m1/s1.
What are the key properties of trans-(1S,2R)-1-[[5-(4-chloropyrazol-1-yl)thiophen-2-yl]sulfonylamino]-2-phenylcyclobutane-1-carboxylic acid?
trans-(1S,2R)-1-[[5-(4-chloropyrazol-1-yl)thiophen-2-yl]sulfonylamino]-2-phenylcyclobutane-1-carboxylic acid has a molecular weight of 437.93 g/mol, XLogP of 3.27, 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-phenylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 46882718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).