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

C19H20ClNO4S2 — CID 67525162

IUPACtrans-(1R,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-cyclopentylcyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@]1(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)s2)C[C@H]1C1CCCC1
InChIInChI=1S/C19H20ClNO4S2/c20-14-7-5-13(6-8-14)16-9-10-17(26-16)27(24,25)21-19(18(22)23)11-15(19)12-3-1-2-4-12/h5-10,12,15,21H,1-4,11H2,(H,22,23)/t15-,19+/m0/s1
InChIKeyTWQOPUDDWQNJIX-HNAYVOBHSA-N
MW425.96 g/mol
LogP4.38
Rot. Bonds6

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

trans-(1R,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-cyclopentylcyclopropane-1-carboxylic acid (PubChem CID 67525162) has the molecular formula C19H20ClNO4S2 and a molecular weight of 425.96 g/mol. Its IUPAC name is trans-(1R,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-cyclopentylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-cyclopentylcyclopropane-1-carboxylic acid
PubChem CID67525162
Molecular FormulaC19H20ClNO4S2
Molecular Weight425.96 g/mol
Exact Mass425.05
IUPAC Nametrans-(1R,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-cyclopentylcyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@]1(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)s2)C[C@H]1C1CCCC1
InChIInChI=1S/C19H20ClNO4S2/c20-14-7-5-13(6-8-14)16-9-10-17(26-16)27(24,25)21-19(18(22)23)11-15(19)12-3-1-2-4-12/h5-10,12,15,21H,1-4,11H2,(H,22,23)/t15-,19+/m0/s1
InChIKeyTWQOPUDDWQNJIX-HNAYVOBHSA-N
XLogP4.38
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.96
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,2R)-1-(5-(4-chlorophenyl)thiophene-2-sulfonamido)-2-phenylcyclopropanecarboxylic acid
CID 46882632
(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
N-[(5-chloro-2-thienyl)sulfonyl]-4-fluorophenylalanine
CID 5296328
1-[[5-(4-Fluorophenyl)thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid
CID 11774399
trans-(1S,2R)-1-[[5-(4-chloro-2-fluorophenyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid
CID 59692267
trans-(1S,2R)-1-[[5-(4-chloro-3-fluorophenyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid
CID 59692436
trans-(1S,2R)-1-[[5-(3-chloro-4-fluorophenyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid
CID 59692623
cis-(1S,3S)-1-[[5-(4-chloro-2-fluorophenyl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid
CID 59692624

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-cyclopentylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-cyclopentylcyclopropane-1-carboxylic acid (CID 67525162) is trans-(1R,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-cyclopentylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-cyclopentylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-cyclopentylcyclopropane-1-carboxylic acid is O=C(O)[C@@]1(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)s2)C[C@H]1C1CCCC1.
What is the InChIKey of trans-(1R,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-cyclopentylcyclopropane-1-carboxylic acid?
The InChIKey is TWQOPUDDWQNJIX-HNAYVOBHSA-N. The full InChI is InChI=1S/C19H20ClNO4S2/c20-14-7-5-13(6-8-14)16-9-10-17(26-16)27(24,25)21-19(18(22)23)11-15(19)12-3-1-2-4-12/h5-10,12,15,21H,1-4,11H2,(H,22,23)/t15-,19+/m0/s1.
What are the key properties of trans-(1R,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-cyclopentylcyclopropane-1-carboxylic acid?
trans-(1R,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-cyclopentylcyclopropane-1-carboxylic acid has a molecular weight of 425.96 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-cyclopentylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 67525162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).