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

C22H20ClNO5S2 — CID 59692996

IUPACtrans-(1S,2R)-1-[[5-(3-chloro-4-methoxyphenyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid
SMILESCOc1ccc(-c2ccc(S(=O)(=O)N[C@@]3(C(=O)O)C[C@]3(C)c3ccccc3)s2)cc1Cl
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)14-8-9-17(29-2)16(23)12-14/h3-12,24H,13H2,1-2H3,(H,25,26)/t21-,22-/m1/s1
InChIKeyKOUVZYPGVXDOTM-FGZHOGPDSA-N
MW477.99 g/mol
LogP4.54
Rot. Bonds7

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

trans-(1S,2R)-1-[[5-(3-chloro-4-methoxyphenyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid (PubChem CID 59692996) has the molecular formula C22H20ClNO5S2 and a molecular weight of 477.99 g/mol. Its IUPAC name is trans-(1S,2R)-1-[[5-(3-chloro-4-methoxyphenyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2R)-1-[[5-(3-chloro-4-methoxyphenyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid
PubChem CID59692996
Molecular FormulaC22H20ClNO5S2
Molecular Weight477.99 g/mol
Exact Mass477.05
IUPAC Nametrans-(1S,2R)-1-[[5-(3-chloro-4-methoxyphenyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid
SMILESCOc1ccc(-c2ccc(S(=O)(=O)N[C@@]3(C(=O)O)C[C@]3(C)c3ccccc3)s2)cc1Cl
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)14-8-9-17(29-2)16(23)12-14/h3-12,24H,13H2,1-2H3,(H,25,26)/t21-,22-/m1/s1
InChIKeyKOUVZYPGVXDOTM-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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Related Compounds

trans-(1S,2R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid
CID 46882678
trans-(1S,2R)-1-[[5-(3,5-dichlorophenyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid
CID 59692726
trans-(1S,2R)-1-[[5-(4-hydroxyphenyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid
CID 59692563
1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(methoxymethyl)-2-phenylcyclopropane-1-carboxylic acid
CID 59692722
trans-(1R,2S)-2-(2-methoxyphenyl)-2-methyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid
CID 67525559
cis-(1R,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(3-methoxypropyl)-2-phenylcyclopropane-1-carboxylic acid
CID 67524752
trans-(1S,2R)-2-(4-chlorophenyl)-2-methyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid
CID 59692767
1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-phenyl-2-(propan-2-ylsulfonylmethyl)cyclopropane-1-carboxylic acid
CID 59692344
1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(methylsulfinylmethyl)-2-phenylcyclopropane-1-carboxylic acid
CID 70333745
cis-(1R,2R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(2-hydroxyethoxymethyl)-2-phenylcyclopropane-1-carboxylic acid
CID 67526048
(2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-phenyl-2-(3-pyrazol-1-ylpropyl)cyclopropane-1-carboxylic acid
CID 69460349
trans-(1S,2R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(3-methoxycarbonylphenyl)cyclopropane-1-carboxylic acid
CID 67526063

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-1-[[5-(3-chloro-4-methoxyphenyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2R)-1-[[5-(3-chloro-4-methoxyphenyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid (CID 59692996) is trans-(1S,2R)-1-[[5-(3-chloro-4-methoxyphenyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2R)-1-[[5-(3-chloro-4-methoxyphenyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2R)-1-[[5-(3-chloro-4-methoxyphenyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid is COc1ccc(-c2ccc(S(=O)(=O)N[C@@]3(C(=O)O)C[C@]3(C)c3ccccc3)s2)cc1Cl.
What is the InChIKey of trans-(1S,2R)-1-[[5-(3-chloro-4-methoxyphenyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid?
The InChIKey is KOUVZYPGVXDOTM-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)14-8-9-17(29-2)16(23)12-14/h3-12,24H,13H2,1-2H3,(H,25,26)/t21-,22-/m1/s1.
What are the key properties of trans-(1S,2R)-1-[[5-(3-chloro-4-methoxyphenyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid?
trans-(1S,2R)-1-[[5-(3-chloro-4-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-(3-chloro-4-methoxyphenyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 59692996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).