1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-phenyl-2-propan-2-ylcyclopropane-1-carboxylic acid

C23H22ClNO4S2 — CID 59692500

IUPAC1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-phenyl-2-propan-2-ylcyclopropane-1-carboxylic acid
SMILESCC(C)C1(c2ccccc2)CC1(NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)s1)C(=O)O
InChIInChI=1S/C23H22ClNO4S2/c1-15(2)22(17-6-4-3-5-7-17)14-23(22,21(26)27)25-31(28,29)20-13-12-19(30-20)16-8-10-18(24)11-9-16/h3-13,15,25H,14H2,1-2H3,(H,26,27)
InChIKeyQRKHZCBUTXRWSR-UHFFFAOYSA-N
MW476.02 g/mol
LogP5.17
Rot. Bonds7

About 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-phenyl-2-propan-2-ylcyclopropane-1-carboxylic acid

1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-phenyl-2-propan-2-ylcyclopropane-1-carboxylic acid (PubChem CID 59692500) has the molecular formula C23H22ClNO4S2 and a molecular weight of 476.02 g/mol. Its IUPAC name is 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-phenyl-2-propan-2-ylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-phenyl-2-propan-2-ylcyclopropane-1-carboxylic acid
PubChem CID59692500
Molecular FormulaC23H22ClNO4S2
Molecular Weight476.02 g/mol
Exact Mass475.07
IUPAC Name1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-phenyl-2-propan-2-ylcyclopropane-1-carboxylic acid
SMILESCC(C)C1(c2ccccc2)CC1(NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)s1)C(=O)O
InChIInChI=1S/C23H22ClNO4S2/c1-15(2)22(17-6-4-3-5-7-17)14-23(22,21(26)27)25-31(28,29)20-13-12-19(30-20)16-8-10-18(24)11-9-16/h3-13,15,25H,14H2,1-2H3,(H,26,27)
InChIKeyQRKHZCBUTXRWSR-UHFFFAOYSA-N
XLogP5.17
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.02
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-phenyl-2-propan-2-ylcyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-phenyl-2-propan-2-ylcyclopropane-1-carboxylic acid (CID 59692500) is 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-phenyl-2-propan-2-ylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-phenyl-2-propan-2-ylcyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-phenyl-2-propan-2-ylcyclopropane-1-carboxylic acid is CC(C)C1(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-phenyl-2-propan-2-ylcyclopropane-1-carboxylic acid?
The InChIKey is QRKHZCBUTXRWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClNO4S2/c1-15(2)22(17-6-4-3-5-7-17)14-23(22,21(26)27)25-31(28,29)20-13-12-19(30-20)16-8-10-18(24)11-9-16/h3-13,15,25H,14H2,1-2H3,(H,26,27).
What are the key properties of 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-phenyl-2-propan-2-ylcyclopropane-1-carboxylic acid?
1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-phenyl-2-propan-2-ylcyclopropane-1-carboxylic acid has a molecular weight of 476.02 g/mol, XLogP of 5.17, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-phenyl-2-propan-2-ylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 59692500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).