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

C27H22ClNO5S2 — CID 67524207

IUPACtrans-(1R,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(3-phenylmethoxyphenyl)cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@]1(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)s2)C[C@H]1c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C27H22ClNO5S2/c28-21-11-9-19(10-12-21)24-13-14-25(35-24)36(32,33)29-27(26(30)31)16-23(27)20-7-4-8-22(15-20)34-17-18-5-2-1-3-6-18/h1-15,23,29H,16-17H2,(H,30,31)/t23-,27+/m0/s1
InChIKeyUERCGUTYKPGXHA-WNCULLNHSA-N
MW540.06 g/mol
LogP5.94
Rot. Bonds9

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

trans-(1R,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(3-phenylmethoxyphenyl)cyclopropane-1-carboxylic acid (PubChem CID 67524207) has the molecular formula C27H22ClNO5S2 and a molecular weight of 540.06 g/mol. Its IUPAC name is trans-(1R,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(3-phenylmethoxyphenyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(3-phenylmethoxyphenyl)cyclopropane-1-carboxylic acid
PubChem CID67524207
Molecular FormulaC27H22ClNO5S2
Molecular Weight540.06 g/mol
Exact Mass539.06
IUPAC Nametrans-(1R,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(3-phenylmethoxyphenyl)cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@]1(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)s2)C[C@H]1c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C27H22ClNO5S2/c28-21-11-9-19(10-12-21)24-13-14-25(35-24)36(32,33)29-27(26(30)31)16-23(27)20-7-4-8-22(15-20)34-17-18-5-2-1-3-6-18/h1-15,23,29H,16-17H2,(H,30,31)/t23-,27+/m0/s1
InChIKeyUERCGUTYKPGXHA-WNCULLNHSA-N
XLogP5.94
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.06
LogP ≤ 55.94
H-Bond Donors ≤ 52
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-phenylmethoxyphenyl)cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(3-phenylmethoxyphenyl)cyclopropane-1-carboxylic acid (CID 67524207) is trans-(1R,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(3-phenylmethoxyphenyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(3-phenylmethoxyphenyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(3-phenylmethoxyphenyl)cyclopropane-1-carboxylic acid is O=C(O)[C@@]1(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)s2)C[C@H]1c1cccc(OCc2ccccc2)c1.
What is the InChIKey of trans-(1R,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(3-phenylmethoxyphenyl)cyclopropane-1-carboxylic acid?
The InChIKey is UERCGUTYKPGXHA-WNCULLNHSA-N. The full InChI is InChI=1S/C27H22ClNO5S2/c28-21-11-9-19(10-12-21)24-13-14-25(35-24)36(32,33)29-27(26(30)31)16-23(27)20-7-4-8-22(15-20)34-17-18-5-2-1-3-6-18/h1-15,23,29H,16-17H2,(H,30,31)/t23-,27+/m0/s1.
What are the key properties of trans-(1R,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(3-phenylmethoxyphenyl)cyclopropane-1-carboxylic acid?
trans-(1R,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(3-phenylmethoxyphenyl)cyclopropane-1-carboxylic acid has a molecular weight of 540.06 g/mol, XLogP of 5.94, 9 rotatable bonds, 2 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-phenylmethoxyphenyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 67524207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).