trans-(1R,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-(hydroxymethyl)phenyl]cyclopropane-1-carboxylic acid

C21H18ClNO5S2 — CID 67524869

IUPACtrans-(1R,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-(hydroxymethyl)phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@]1(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)s2)C[C@H]1c1cccc(CO)c1
InChIInChI=1S/C21H18ClNO5S2/c22-16-6-4-14(5-7-16)18-8-9-19(29-18)30(27,28)23-21(20(25)26)11-17(21)15-3-1-2-13(10-15)12-24/h1-10,17,23-24H,11-12H2,(H,25,26)/t17-,21+/m0/s1
InChIKeyGLRZMSBYEOEAET-LAUBAEHRSA-N
MW463.96 g/mol
LogP3.85
Rot. Bonds7

About trans-(1R,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-(hydroxymethyl)phenyl]cyclopropane-1-carboxylic acid

trans-(1R,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-(hydroxymethyl)phenyl]cyclopropane-1-carboxylic acid (PubChem CID 67524869) has the molecular formula C21H18ClNO5S2 and a molecular weight of 463.96 g/mol. Its IUPAC name is trans-(1R,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-(hydroxymethyl)phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-(hydroxymethyl)phenyl]cyclopropane-1-carboxylic acid
PubChem CID67524869
Molecular FormulaC21H18ClNO5S2
Molecular Weight463.96 g/mol
Exact Mass463.03
IUPAC Nametrans-(1R,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-(hydroxymethyl)phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@]1(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)s2)C[C@H]1c1cccc(CO)c1
InChIInChI=1S/C21H18ClNO5S2/c22-16-6-4-14(5-7-16)18-8-9-19(29-18)30(27,28)23-21(20(25)26)11-17(21)15-3-1-2-13(10-15)12-24/h1-10,17,23-24H,11-12H2,(H,25,26)/t17-,21+/m0/s1
InChIKeyGLRZMSBYEOEAET-LAUBAEHRSA-N
XLogP3.85
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.96
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-(hydroxymethyl)phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-(hydroxymethyl)phenyl]cyclopropane-1-carboxylic acid (CID 67524869) is trans-(1R,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-(hydroxymethyl)phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-(hydroxymethyl)phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-(hydroxymethyl)phenyl]cyclopropane-1-carboxylic acid is O=C(O)[C@@]1(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)s2)C[C@H]1c1cccc(CO)c1.
What is the InChIKey of trans-(1R,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-(hydroxymethyl)phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is GLRZMSBYEOEAET-LAUBAEHRSA-N. The full InChI is InChI=1S/C21H18ClNO5S2/c22-16-6-4-14(5-7-16)18-8-9-19(29-18)30(27,28)23-21(20(25)26)11-17(21)15-3-1-2-13(10-15)12-24/h1-10,17,23-24H,11-12H2,(H,25,26)/t17-,21+/m0/s1.
What are the key properties of trans-(1R,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-(hydroxymethyl)phenyl]cyclopropane-1-carboxylic acid?
trans-(1R,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-(hydroxymethyl)phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 463.96 g/mol, XLogP of 3.85, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-(hydroxymethyl)phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 67524869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).