1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(methoxymethyl)-2-phenylcyclopropane-1-carboxylic acid

C22H20ClNO5S2 — CID 59692722

IUPAC1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(methoxymethyl)-2-phenylcyclopropane-1-carboxylic acid
SMILESCOCC1(c2ccccc2)CC1(NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)s1)C(=O)O
InChIInChI=1S/C22H20ClNO5S2/c1-29-14-21(16-5-3-2-4-6-16)13-22(21,20(25)26)24-31(27,28)19-12-11-18(30-19)15-7-9-17(23)10-8-15/h2-12,24H,13-14H2,1H3,(H,25,26)
InChIKeyCSZDSTXAESRVJL-UHFFFAOYSA-N
MW477.99 g/mol
LogP4.16
Rot. Bonds8

About 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(methoxymethyl)-2-phenylcyclopropane-1-carboxylic acid

1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(methoxymethyl)-2-phenylcyclopropane-1-carboxylic acid (PubChem CID 59692722) has the molecular formula C22H20ClNO5S2 and a molecular weight of 477.99 g/mol. Its IUPAC name is 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(methoxymethyl)-2-phenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(methoxymethyl)-2-phenylcyclopropane-1-carboxylic acid
PubChem CID59692722
Molecular FormulaC22H20ClNO5S2
Molecular Weight477.99 g/mol
Exact Mass477.05
IUPAC Name1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(methoxymethyl)-2-phenylcyclopropane-1-carboxylic acid
SMILESCOCC1(c2ccccc2)CC1(NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)s1)C(=O)O
InChIInChI=1S/C22H20ClNO5S2/c1-29-14-21(16-5-3-2-4-6-16)13-22(21,20(25)26)24-31(27,28)19-12-11-18(30-19)15-7-9-17(23)10-8-15/h2-12,24H,13-14H2,1H3,(H,25,26)
InChIKeyCSZDSTXAESRVJL-UHFFFAOYSA-N
XLogP4.16
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.99
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(methoxymethyl)-2-phenylcyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(methoxymethyl)-2-phenylcyclopropane-1-carboxylic acid (CID 59692722) is 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(methoxymethyl)-2-phenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(methoxymethyl)-2-phenylcyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(methoxymethyl)-2-phenylcyclopropane-1-carboxylic acid is COCC1(c2ccccc2)CC1(NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)s1)C(=O)O.
What is the InChIKey of 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(methoxymethyl)-2-phenylcyclopropane-1-carboxylic acid?
The InChIKey is CSZDSTXAESRVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClNO5S2/c1-29-14-21(16-5-3-2-4-6-16)13-22(21,20(25)26)24-31(27,28)19-12-11-18(30-19)15-7-9-17(23)10-8-15/h2-12,24H,13-14H2,1H3,(H,25,26).
What are the key properties of 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(methoxymethyl)-2-phenylcyclopropane-1-carboxylic acid?
1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(methoxymethyl)-2-phenylcyclopropane-1-carboxylic acid has a molecular weight of 477.99 g/mol, XLogP of 4.16, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(methoxymethyl)-2-phenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 59692722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).