(1R,1aS,6aS)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-6,6a-dihydro-1aH-cyclopropa[a]indene-1-carboxylic acid

C21H16ClNO4S2 — CID 67525857

IUPAC(1R,1aS,6aS)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-6,6a-dihydro-1aH-cyclopropa[a]indene-1-carboxylic acid
SMILESO=C(O)[C@]1(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)s2)[C@@H]2c3ccccc3C[C@@H]21
InChIInChI=1S/C21H16ClNO4S2/c22-14-7-5-12(6-8-14)17-9-10-18(28-17)29(26,27)23-21(20(24)25)16-11-13-3-1-2-4-15(13)19(16)21/h1-10,16,19,23H,11H2,(H,24,25)/t16-,19+,21+/m0/s1
InChIKeyPXFMPSQMYOIYST-LDQXTDLNSA-N
MW445.95 g/mol
LogP4.14
Rot. Bonds5

About (1R,1aS,6aS)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-6,6a-dihydro-1aH-cyclopropa[a]indene-1-carboxylic acid

(1R,1aS,6aS)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-6,6a-dihydro-1aH-cyclopropa[a]indene-1-carboxylic acid (PubChem CID 67525857) has the molecular formula C21H16ClNO4S2 and a molecular weight of 445.95 g/mol. Its IUPAC name is (1R,1aS,6aS)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-6,6a-dihydro-1aH-cyclopropa[a]indene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,1aS,6aS)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-6,6a-dihydro-1aH-cyclopropa[a]indene-1-carboxylic acid
PubChem CID67525857
Molecular FormulaC21H16ClNO4S2
Molecular Weight445.95 g/mol
Exact Mass445.02
IUPAC Name(1R,1aS,6aS)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-6,6a-dihydro-1aH-cyclopropa[a]indene-1-carboxylic acid
SMILESO=C(O)[C@]1(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)s2)[C@@H]2c3ccccc3C[C@@H]21
InChIInChI=1S/C21H16ClNO4S2/c22-14-7-5-12(6-8-14)17-9-10-18(28-17)29(26,27)23-21(20(24)25)16-11-13-3-1-2-4-15(13)19(16)21/h1-10,16,19,23H,11H2,(H,24,25)/t16-,19+,21+/m0/s1
InChIKeyPXFMPSQMYOIYST-LDQXTDLNSA-N
XLogP4.14
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.95
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,1aS,6aS)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-6,6a-dihydro-1aH-cyclopropa[a]indene-1-carboxylic acid?
The IUPAC name of (1R,1aS,6aS)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-6,6a-dihydro-1aH-cyclopropa[a]indene-1-carboxylic acid (CID 67525857) is (1R,1aS,6aS)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-6,6a-dihydro-1aH-cyclopropa[a]indene-1-carboxylic acid.
What is the SMILES notation for (1R,1aS,6aS)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-6,6a-dihydro-1aH-cyclopropa[a]indene-1-carboxylic acid?
The canonical SMILES for (1R,1aS,6aS)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-6,6a-dihydro-1aH-cyclopropa[a]indene-1-carboxylic acid is O=C(O)[C@]1(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)s2)[C@@H]2c3ccccc3C[C@@H]21.
What is the InChIKey of (1R,1aS,6aS)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-6,6a-dihydro-1aH-cyclopropa[a]indene-1-carboxylic acid?
The InChIKey is PXFMPSQMYOIYST-LDQXTDLNSA-N. The full InChI is InChI=1S/C21H16ClNO4S2/c22-14-7-5-12(6-8-14)17-9-10-18(28-17)29(26,27)23-21(20(24)25)16-11-13-3-1-2-4-15(13)19(16)21/h1-10,16,19,23H,11H2,(H,24,25)/t16-,19+,21+/m0/s1.
What are the key properties of (1R,1aS,6aS)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-6,6a-dihydro-1aH-cyclopropa[a]indene-1-carboxylic acid?
(1R,1aS,6aS)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-6,6a-dihydro-1aH-cyclopropa[a]indene-1-carboxylic acid has a molecular weight of 445.95 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,1aS,6aS)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-6,6a-dihydro-1aH-cyclopropa[a]indene-1-carboxylic acid is sourced from PubChem (CID 67525857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).