trans-(1S,2R)-1-[[5-(4-chloro-3-methoxyphenyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid

C22H20ClNO5S2 — CID 59692426

IUPACtrans-(1S,2R)-1-[[5-(4-chloro-3-methoxyphenyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid
SMILESCOc1cc(-c2ccc(S(=O)(=O)N[C@@]3(C(=O)O)C[C@]3(C)c3ccccc3)s2)ccc1Cl
InChIInChI=1S/C22H20ClNO5S2/c1-21(15-6-4-3-5-7-15)13-22(21,20(25)26)24-31(27,28)19-11-10-18(30-19)14-8-9-16(23)17(12-14)29-2/h3-12,24H,13H2,1-2H3,(H,25,26)/t21-,22-/m1/s1
InChIKeyLIPCPZKMFIFWQU-FGZHOGPDSA-N
MW477.99 g/mol
LogP4.54
Rot. Bonds7

About trans-(1S,2R)-1-[[5-(4-chloro-3-methoxyphenyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid

trans-(1S,2R)-1-[[5-(4-chloro-3-methoxyphenyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid (PubChem CID 59692426) has the molecular formula C22H20ClNO5S2 and a molecular weight of 477.99 g/mol. Its IUPAC name is trans-(1S,2R)-1-[[5-(4-chloro-3-methoxyphenyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2R)-1-[[5-(4-chloro-3-methoxyphenyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid
PubChem CID59692426
Molecular FormulaC22H20ClNO5S2
Molecular Weight477.99 g/mol
Exact Mass477.05
IUPAC Nametrans-(1S,2R)-1-[[5-(4-chloro-3-methoxyphenyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid
SMILESCOc1cc(-c2ccc(S(=O)(=O)N[C@@]3(C(=O)O)C[C@]3(C)c3ccccc3)s2)ccc1Cl
InChIInChI=1S/C22H20ClNO5S2/c1-21(15-6-4-3-5-7-15)13-22(21,20(25)26)24-31(27,28)19-11-10-18(30-19)14-8-9-16(23)17(12-14)29-2/h3-12,24H,13H2,1-2H3,(H,25,26)/t21-,22-/m1/s1
InChIKeyLIPCPZKMFIFWQU-FGZHOGPDSA-N
XLogP4.54
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.99
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-1-[[5-(4-chloro-3-methoxyphenyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2R)-1-[[5-(4-chloro-3-methoxyphenyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid (CID 59692426) is trans-(1S,2R)-1-[[5-(4-chloro-3-methoxyphenyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2R)-1-[[5-(4-chloro-3-methoxyphenyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2R)-1-[[5-(4-chloro-3-methoxyphenyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid is COc1cc(-c2ccc(S(=O)(=O)N[C@@]3(C(=O)O)C[C@]3(C)c3ccccc3)s2)ccc1Cl.
What is the InChIKey of trans-(1S,2R)-1-[[5-(4-chloro-3-methoxyphenyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid?
The InChIKey is LIPCPZKMFIFWQU-FGZHOGPDSA-N. The full InChI is InChI=1S/C22H20ClNO5S2/c1-21(15-6-4-3-5-7-15)13-22(21,20(25)26)24-31(27,28)19-11-10-18(30-19)14-8-9-16(23)17(12-14)29-2/h3-12,24H,13H2,1-2H3,(H,25,26)/t21-,22-/m1/s1.
What are the key properties of trans-(1S,2R)-1-[[5-(4-chloro-3-methoxyphenyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid?
trans-(1S,2R)-1-[[5-(4-chloro-3-methoxyphenyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid has a molecular weight of 477.99 g/mol, XLogP of 4.54, 7 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-(4-chloro-3-methoxyphenyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 59692426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).