1-[[4-(2,3-dihydrothiophen-2-yl)phenyl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid

C20H19NO4S2 — CID 70334164

IUPAC1-[[4-(2,3-dihydrothiophen-2-yl)phenyl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid
SMILESO=C(O)C1(NS(=O)(=O)c2ccc(C3CC=CS3)cc2)CC1c1ccccc1
InChIInChI=1S/C20H19NO4S2/c22-19(23)20(13-17(20)14-5-2-1-3-6-14)21-27(24,25)16-10-8-15(9-11-16)18-7-4-12-26-18/h1-6,8-12,17-18,21H,7,13H2,(H,22,23)
InChIKeySUVWOPJOIYTJGL-UHFFFAOYSA-N
MW401.51 g/mol
LogP3.67
Rot. Bonds6

About 1-[[4-(2,3-dihydrothiophen-2-yl)phenyl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid

1-[[4-(2,3-dihydrothiophen-2-yl)phenyl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid (PubChem CID 70334164) has the molecular formula C20H19NO4S2 and a molecular weight of 401.51 g/mol. Its IUPAC name is 1-[[4-(2,3-dihydrothiophen-2-yl)phenyl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(2,3-dihydrothiophen-2-yl)phenyl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid
PubChem CID70334164
Molecular FormulaC20H19NO4S2
Molecular Weight401.51 g/mol
Exact Mass401.08
IUPAC Name1-[[4-(2,3-dihydrothiophen-2-yl)phenyl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid
SMILESO=C(O)C1(NS(=O)(=O)c2ccc(C3CC=CS3)cc2)CC1c1ccccc1
InChIInChI=1S/C20H19NO4S2/c22-19(23)20(13-17(20)14-5-2-1-3-6-14)21-27(24,25)16-10-8-15(9-11-16)18-7-4-12-26-18/h1-6,8-12,17-18,21H,7,13H2,(H,22,23)
InChIKeySUVWOPJOIYTJGL-UHFFFAOYSA-N
XLogP3.67
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2,3-dihydrothiophen-2-yl)phenyl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[4-(2,3-dihydrothiophen-2-yl)phenyl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid (CID 70334164) is 1-[[4-(2,3-dihydrothiophen-2-yl)phenyl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[4-(2,3-dihydrothiophen-2-yl)phenyl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[4-(2,3-dihydrothiophen-2-yl)phenyl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid is O=C(O)C1(NS(=O)(=O)c2ccc(C3CC=CS3)cc2)CC1c1ccccc1.
What is the InChIKey of 1-[[4-(2,3-dihydrothiophen-2-yl)phenyl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid?
The InChIKey is SUVWOPJOIYTJGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4S2/c22-19(23)20(13-17(20)14-5-2-1-3-6-14)21-27(24,25)16-10-8-15(9-11-16)18-7-4-12-26-18/h1-6,8-12,17-18,21H,7,13H2,(H,22,23).
What are the key properties of 1-[[4-(2,3-dihydrothiophen-2-yl)phenyl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid?
1-[[4-(2,3-dihydrothiophen-2-yl)phenyl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid has a molecular weight of 401.51 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2,3-dihydrothiophen-2-yl)phenyl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 70334164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).