1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-(2-morpholin-4-ylethoxy)phenyl]cyclopropane-1-carboxylic acid

C26H27ClN2O6S2 — CID 59692367

IUPAC1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-(2-morpholin-4-ylethoxy)phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)s2)CC1c1cccc(OCCN2CCOCC2)c1
InChIInChI=1S/C26H27ClN2O6S2/c27-20-6-4-18(5-7-20)23-8-9-24(36-23)37(32,33)28-26(25(30)31)17-22(26)19-2-1-3-21(16-19)35-15-12-29-10-13-34-14-11-29/h1-9,16,22,28H,10-15,17H2,(H,30,31)
InChIKeyBRBCQLWMIBFQRP-UHFFFAOYSA-N
MW563.10 g/mol
LogP4.07
Rot. Bonds10

About 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-(2-morpholin-4-ylethoxy)phenyl]cyclopropane-1-carboxylic acid

1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-(2-morpholin-4-ylethoxy)phenyl]cyclopropane-1-carboxylic acid (PubChem CID 59692367) has the molecular formula C26H27ClN2O6S2 and a molecular weight of 563.10 g/mol. Its IUPAC name is 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-(2-morpholin-4-ylethoxy)phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-(2-morpholin-4-ylethoxy)phenyl]cyclopropane-1-carboxylic acid
PubChem CID59692367
Molecular FormulaC26H27ClN2O6S2
Molecular Weight563.10 g/mol
Exact Mass562.10
IUPAC Name1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-(2-morpholin-4-ylethoxy)phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)s2)CC1c1cccc(OCCN2CCOCC2)c1
InChIInChI=1S/C26H27ClN2O6S2/c27-20-6-4-18(5-7-20)23-8-9-24(36-23)37(32,33)28-26(25(30)31)17-22(26)19-2-1-3-21(16-19)35-15-12-29-10-13-34-14-11-29/h1-9,16,22,28H,10-15,17H2,(H,30,31)
InChIKeyBRBCQLWMIBFQRP-UHFFFAOYSA-N
XLogP4.07
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.10
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-(2-morpholin-4-ylethoxy)phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-(2-morpholin-4-ylethoxy)phenyl]cyclopropane-1-carboxylic acid (CID 59692367) is 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-(2-morpholin-4-ylethoxy)phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-(2-morpholin-4-ylethoxy)phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-(2-morpholin-4-ylethoxy)phenyl]cyclopropane-1-carboxylic acid is O=C(O)C1(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)s2)CC1c1cccc(OCCN2CCOCC2)c1.
What is the InChIKey of 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-(2-morpholin-4-ylethoxy)phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is BRBCQLWMIBFQRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2O6S2/c27-20-6-4-18(5-7-20)23-8-9-24(36-23)37(32,33)28-26(25(30)31)17-22(26)19-2-1-3-21(16-19)35-15-12-29-10-13-34-14-11-29/h1-9,16,22,28H,10-15,17H2,(H,30,31).
What are the key properties of 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-(2-morpholin-4-ylethoxy)phenyl]cyclopropane-1-carboxylic acid?
1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-(2-morpholin-4-ylethoxy)phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 563.10 g/mol, XLogP of 4.07, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-(2-morpholin-4-ylethoxy)phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 59692367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).