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

C20H15Cl2NO4S2 — CID 67524102

IUPACtrans-(1S,2R)-1-[[5-(2,4-dichlorophenyl)thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid
SMILESO=C(O)[C@]1(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3Cl)s2)C[C@@H]1c1ccccc1
InChIInChI=1S/C20H15Cl2NO4S2/c21-13-6-7-14(16(22)10-13)17-8-9-18(28-17)29(26,27)23-20(19(24)25)11-15(20)12-4-2-1-3-5-12/h1-10,15,23H,11H2,(H,24,25)/t15-,20+/m1/s1
InChIKeyDOTVFWCVKSZFQE-QRWLVFNGSA-N
MW468.38 g/mol
LogP5.01
Rot. Bonds6

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

trans-(1S,2R)-1-[[5-(2,4-dichlorophenyl)thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid (PubChem CID 67524102) has the molecular formula C20H15Cl2NO4S2 and a molecular weight of 468.38 g/mol. Its IUPAC name is trans-(1S,2R)-1-[[5-(2,4-dichlorophenyl)thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2R)-1-[[5-(2,4-dichlorophenyl)thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid
PubChem CID67524102
Molecular FormulaC20H15Cl2NO4S2
Molecular Weight468.38 g/mol
Exact Mass466.98
IUPAC Nametrans-(1S,2R)-1-[[5-(2,4-dichlorophenyl)thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid
SMILESO=C(O)[C@]1(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3Cl)s2)C[C@@H]1c1ccccc1
InChIInChI=1S/C20H15Cl2NO4S2/c21-13-6-7-14(16(22)10-13)17-8-9-18(28-17)29(26,27)23-20(19(24)25)11-15(20)12-4-2-1-3-5-12/h1-10,15,23H,11H2,(H,24,25)/t15-,20+/m1/s1
InChIKeyDOTVFWCVKSZFQE-QRWLVFNGSA-N
XLogP5.01
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.38
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-1-[[5-(2,4-dichlorophenyl)thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2R)-1-[[5-(2,4-dichlorophenyl)thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid (CID 67524102) is trans-(1S,2R)-1-[[5-(2,4-dichlorophenyl)thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2R)-1-[[5-(2,4-dichlorophenyl)thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2R)-1-[[5-(2,4-dichlorophenyl)thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid is O=C(O)[C@]1(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3Cl)s2)C[C@@H]1c1ccccc1.
What is the InChIKey of trans-(1S,2R)-1-[[5-(2,4-dichlorophenyl)thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid?
The InChIKey is DOTVFWCVKSZFQE-QRWLVFNGSA-N. The full InChI is InChI=1S/C20H15Cl2NO4S2/c21-13-6-7-14(16(22)10-13)17-8-9-18(28-17)29(26,27)23-20(19(24)25)11-15(20)12-4-2-1-3-5-12/h1-10,15,23H,11H2,(H,24,25)/t15-,20+/m1/s1.
What are the key properties of trans-(1S,2R)-1-[[5-(2,4-dichlorophenyl)thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid?
trans-(1S,2R)-1-[[5-(2,4-dichlorophenyl)thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid has a molecular weight of 468.38 g/mol, XLogP of 5.01, 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-(2,4-dichlorophenyl)thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 67524102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).