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

C20H16ClNO4S2 — CID 46882632

IUPACtrans-(1S,2R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid
SMILESO=C(O)[C@]1(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)s2)C[C@@H]1c1ccccc1
InChIInChI=1S/C20H16ClNO4S2/c21-15-8-6-14(7-9-15)17-10-11-18(27-17)28(25,26)22-20(19(23)24)12-16(20)13-4-2-1-3-5-13/h1-11,16,22H,12H2,(H,23,24)/t16-,20+/m1/s1
InChIKeyLXKHVQYMYLBFCC-UZLBHIALSA-N
MW433.94 g/mol
LogP4.36
Rot. Bonds6

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

trans-(1S,2R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid (PubChem CID 46882632) has the molecular formula C20H16ClNO4S2 and a molecular weight of 433.94 g/mol. Its IUPAC name is trans-(1S,2R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid
PubChem CID46882632
Molecular FormulaC20H16ClNO4S2
Molecular Weight433.94 g/mol
Exact Mass433.02
IUPAC Nametrans-(1S,2R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid
SMILESO=C(O)[C@]1(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)s2)C[C@@H]1c1ccccc1
InChIInChI=1S/C20H16ClNO4S2/c21-15-8-6-14(7-9-15)17-10-11-18(27-17)28(25,26)22-20(19(23)24)12-16(20)13-4-2-1-3-5-13/h1-11,16,22H,12H2,(H,23,24)/t16-,20+/m1/s1
InChIKeyLXKHVQYMYLBFCC-UZLBHIALSA-N
XLogP4.36
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.94
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,2R)-1-(4'-chlorobiphenyl-4-sulfonylamino)-2-phenylcyclopropanecarboxylic acid
CID 11201179
(1R,2S)-1-(4''-chlorobiphenyl-4-ylsulfonamido)-2-phenylcyclopropanecarboxylic acid
CID 46882594
(1S,2R)-1-(5-(3-chlorophenyl)thiophene-2-sulfonamido)-2-phenylcyclopropanecarboxylic acid
CID 46882633
(1S,2R)-1-(5-(4-chlorophenyl)thiophene-2-sulfonamido)-2-methyl-2-phenylcyclopropanecarboxylic acid
CID 46882678
(1S,2R,3R)-1-(5-(4-chlorophenyl)thiophene-2-sulfonamido)-2-methyl-3-phenylcyclopropanecarboxylic acid
CID 46882679
trans-Rac-1-(5-(4-chlorophenyl)thiophene-2-sulfonamido)-2-methyl-3-phenylcyclopropanecarboxylic acid
CID 46882680
trans-(1S,2R)-1-[[5-(2-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid
CID 46882634
4-[5-[1-[(4-Chlorophenyl)sulfonylamino]-2-cyclohexylethyl]thiophen-2-yl]butanoic acid
CID 44213736
N-[(5-chloro-2-thienyl)sulfonyl]-4-fluorophenylalanine
CID 5296328
2-Phenyl-1-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid
CID 11488162
1-[[5-(4-Fluorophenyl)thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid
CID 11774399
cis-(1S,3S)-2-methyl-3-phenyl-1-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid
CID 59692264

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid (CID 46882632) is trans-(1S,2R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid is O=C(O)[C@]1(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)s2)C[C@@H]1c1ccccc1.
What is the InChIKey of trans-(1S,2R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid?
The InChIKey is LXKHVQYMYLBFCC-UZLBHIALSA-N. The full InChI is InChI=1S/C20H16ClNO4S2/c21-15-8-6-14(7-9-15)17-10-11-18(27-17)28(25,26)22-20(19(23)24)12-16(20)13-4-2-1-3-5-13/h1-11,16,22H,12H2,(H,23,24)/t16-,20+/m1/s1.
What are the key properties of trans-(1S,2R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid?
trans-(1S,2R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid has a molecular weight of 433.94 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 46882632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).