1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(3-pyridin-3-yloxyphenyl)cyclopropane-1-carboxylic acid

C25H19ClN2O5S2 — CID 59692555

IUPAC1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(3-pyridin-3-yloxyphenyl)cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)s2)CC1c1cccc(Oc2cccnc2)c1
InChIInChI=1S/C25H19ClN2O5S2/c26-18-8-6-16(7-9-18)22-10-11-23(34-22)35(31,32)28-25(24(29)30)14-21(25)17-3-1-4-19(13-17)33-20-5-2-12-27-15-20/h1-13,15,21,28H,14H2,(H,29,30)
InChIKeyWQMGRGUFPOPWNW-UHFFFAOYSA-N
MW527.02 g/mol
LogP5.55
Rot. Bonds8

About 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(3-pyridin-3-yloxyphenyl)cyclopropane-1-carboxylic acid

1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(3-pyridin-3-yloxyphenyl)cyclopropane-1-carboxylic acid (PubChem CID 59692555) has the molecular formula C25H19ClN2O5S2 and a molecular weight of 527.02 g/mol. Its IUPAC name is 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(3-pyridin-3-yloxyphenyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(3-pyridin-3-yloxyphenyl)cyclopropane-1-carboxylic acid
PubChem CID59692555
Molecular FormulaC25H19ClN2O5S2
Molecular Weight527.02 g/mol
Exact Mass526.04
IUPAC Name1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(3-pyridin-3-yloxyphenyl)cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)s2)CC1c1cccc(Oc2cccnc2)c1
InChIInChI=1S/C25H19ClN2O5S2/c26-18-8-6-16(7-9-18)22-10-11-23(34-22)35(31,32)28-25(24(29)30)14-21(25)17-3-1-4-19(13-17)33-20-5-2-12-27-15-20/h1-13,15,21,28H,14H2,(H,29,30)
InChIKeyWQMGRGUFPOPWNW-UHFFFAOYSA-N
XLogP5.55
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.02
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(3-pyridin-3-yloxyphenyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(3-pyridin-3-yloxyphenyl)cyclopropane-1-carboxylic acid (CID 59692555) is 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(3-pyridin-3-yloxyphenyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(3-pyridin-3-yloxyphenyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(3-pyridin-3-yloxyphenyl)cyclopropane-1-carboxylic acid is O=C(O)C1(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)s2)CC1c1cccc(Oc2cccnc2)c1.
What is the InChIKey of 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(3-pyridin-3-yloxyphenyl)cyclopropane-1-carboxylic acid?
The InChIKey is WQMGRGUFPOPWNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN2O5S2/c26-18-8-6-16(7-9-18)22-10-11-23(34-22)35(31,32)28-25(24(29)30)14-21(25)17-3-1-4-19(13-17)33-20-5-2-12-27-15-20/h1-13,15,21,28H,14H2,(H,29,30).
What are the key properties of 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(3-pyridin-3-yloxyphenyl)cyclopropane-1-carboxylic acid?
1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(3-pyridin-3-yloxyphenyl)cyclopropane-1-carboxylic acid has a molecular weight of 527.02 g/mol, XLogP of 5.55, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(3-pyridin-3-yloxyphenyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 59692555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).