(1S,2S,5R)-3-[[(E)-2-(4-chlorophenyl)ethenoxy]sulfinylamino]-6,6-dimethyl-2-(2-oxoethyl)bicyclo[3.1.1]heptane

C19H24ClNO3S — CID 54317319

IUPAC(1S,2S,5R)-3-[[(E)-2-(4-chlorophenyl)ethenoxy]sulfinylamino]-6,6-dimethyl-2-(2-oxoethyl)bicyclo[3.1.1]heptane
SMILESCC1(C)[C@H]2CC(NS(=O)O/C=C/c3ccc(Cl)cc3)[C@@H](CC=O)[C@@H]1C2
InChIInChI=1S/C19H24ClNO3S/c1-19(2)14-11-17(19)16(7-9-22)18(12-14)21-25(23)24-10-8-13-3-5-15(20)6-4-13/h3-6,8-10,14,16-18,21H,7,11-12H2,1-2H3/b10-8+/t14-,16+,17+,18?,25?/m1/s1
InChIKeyNTBAFYNTTIWQIR-YFSGVZCGSA-N
MW381.93 g/mol
LogP4.14
Rot. Bonds7

About (1S,2S,5R)-3-[[(E)-2-(4-chlorophenyl)ethenoxy]sulfinylamino]-6,6-dimethyl-2-(2-oxoethyl)bicyclo[3.1.1]heptane

(1S,2S,5R)-3-[[(E)-2-(4-chlorophenyl)ethenoxy]sulfinylamino]-6,6-dimethyl-2-(2-oxoethyl)bicyclo[3.1.1]heptane (PubChem CID 54317319) has the molecular formula C19H24ClNO3S and a molecular weight of 381.93 g/mol. Its IUPAC name is (1S,2S,5R)-3-[[(E)-2-(4-chlorophenyl)ethenoxy]sulfinylamino]-6,6-dimethyl-2-(2-oxoethyl)bicyclo[3.1.1]heptane.

Molecular Properties

Compound Name(1S,2S,5R)-3-[[(E)-2-(4-chlorophenyl)ethenoxy]sulfinylamino]-6,6-dimethyl-2-(2-oxoethyl)bicyclo[3.1.1]heptane
PubChem CID54317319
Molecular FormulaC19H24ClNO3S
Molecular Weight381.93 g/mol
Exact Mass381.12
IUPAC Name(1S,2S,5R)-3-[[(E)-2-(4-chlorophenyl)ethenoxy]sulfinylamino]-6,6-dimethyl-2-(2-oxoethyl)bicyclo[3.1.1]heptane
SMILESCC1(C)[C@H]2CC(NS(=O)O/C=C/c3ccc(Cl)cc3)[C@@H](CC=O)[C@@H]1C2
InChIInChI=1S/C19H24ClNO3S/c1-19(2)14-11-17(19)16(7-9-22)18(12-14)21-25(23)24-10-8-13-3-5-15(20)6-4-13/h3-6,8-10,14,16-18,21H,7,11-12H2,1-2H3/b10-8+/t14-,16+,17+,18?,25?/m1/s1
InChIKeyNTBAFYNTTIWQIR-YFSGVZCGSA-N
XLogP4.14
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.93
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (1S,2S,5R)-3-[[(E)-2-(4-chlorophenyl)ethenoxy]sulfinylamino]-6,6-dimethyl-2-(2-oxoethyl)bicyclo[3.1.1]heptane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R)-3-[[(E)-2-(4-chlorophenyl)ethenoxy]sulfinylamino]-6,6-dimethyl-2-(2-oxoethyl)bicyclo[3.1.1]heptane?
The IUPAC name of (1S,2S,5R)-3-[[(E)-2-(4-chlorophenyl)ethenoxy]sulfinylamino]-6,6-dimethyl-2-(2-oxoethyl)bicyclo[3.1.1]heptane (CID 54317319) is (1S,2S,5R)-3-[[(E)-2-(4-chlorophenyl)ethenoxy]sulfinylamino]-6,6-dimethyl-2-(2-oxoethyl)bicyclo[3.1.1]heptane.
What is the SMILES notation for (1S,2S,5R)-3-[[(E)-2-(4-chlorophenyl)ethenoxy]sulfinylamino]-6,6-dimethyl-2-(2-oxoethyl)bicyclo[3.1.1]heptane?
The canonical SMILES for (1S,2S,5R)-3-[[(E)-2-(4-chlorophenyl)ethenoxy]sulfinylamino]-6,6-dimethyl-2-(2-oxoethyl)bicyclo[3.1.1]heptane is CC1(C)[C@H]2CC(NS(=O)O/C=C/c3ccc(Cl)cc3)[C@@H](CC=O)[C@@H]1C2.
What is the InChIKey of (1S,2S,5R)-3-[[(E)-2-(4-chlorophenyl)ethenoxy]sulfinylamino]-6,6-dimethyl-2-(2-oxoethyl)bicyclo[3.1.1]heptane?
The InChIKey is NTBAFYNTTIWQIR-YFSGVZCGSA-N. The full InChI is InChI=1S/C19H24ClNO3S/c1-19(2)14-11-17(19)16(7-9-22)18(12-14)21-25(23)24-10-8-13-3-5-15(20)6-4-13/h3-6,8-10,14,16-18,21H,7,11-12H2,1-2H3/b10-8+/t14-,16+,17+,18?,25?/m1/s1.
What are the key properties of (1S,2S,5R)-3-[[(E)-2-(4-chlorophenyl)ethenoxy]sulfinylamino]-6,6-dimethyl-2-(2-oxoethyl)bicyclo[3.1.1]heptane?
(1S,2S,5R)-3-[[(E)-2-(4-chlorophenyl)ethenoxy]sulfinylamino]-6,6-dimethyl-2-(2-oxoethyl)bicyclo[3.1.1]heptane has a molecular weight of 381.93 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R)-3-[[(E)-2-(4-chlorophenyl)ethenoxy]sulfinylamino]-6,6-dimethyl-2-(2-oxoethyl)bicyclo[3.1.1]heptane is sourced from PubChem (CID 54317319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).