N-[(E)-[(3aR,6aS)-1-chloro-5',5'-dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-ylidene]amino]-4-methylbenzenesulfonamide

C20H27ClN2O4S — CID 134883241

IUPACN-[(E)-[(3aR,6aS)-1-chloro-5',5'-dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-ylidene]amino]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C2\C[C@@H]3CC4(C[C@@H]3C2Cl)OCC(C)(C)CO4)cc1
InChIInChI=1S/C20H27ClN2O4S/c1-13-4-6-15(7-5-13)28(24,25)23-22-17-8-14-9-20(10-16(14)18(17)21)26-11-19(2,3)12-27-20/h4-7,14,16,18,23H,8-12H2,1-3H3/b22-17+/t14-,16+,18?/m1/s1
InChIKeyAKUFJMDDUIIRRQ-COOGCXSASA-N
MW426.97 g/mol
LogP3.44
Rot. Bonds3

About N-[(E)-[(3aR,6aS)-1-chloro-5',5'-dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-ylidene]amino]-4-methylbenzenesulfonamide

N-[(E)-[(3aR,6aS)-1-chloro-5',5'-dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-ylidene]amino]-4-methylbenzenesulfonamide (PubChem CID 134883241) has the molecular formula C20H27ClN2O4S and a molecular weight of 426.97 g/mol. Its IUPAC name is N-[(E)-[(3aR,6aS)-1-chloro-5',5'-dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-ylidene]amino]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-[(3aR,6aS)-1-chloro-5',5'-dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-ylidene]amino]-4-methylbenzenesulfonamide
PubChem CID134883241
Molecular FormulaC20H27ClN2O4S
Molecular Weight426.97 g/mol
Exact Mass426.14
IUPAC NameN-[(E)-[(3aR,6aS)-1-chloro-5',5'-dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-ylidene]amino]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C2\C[C@@H]3CC4(C[C@@H]3C2Cl)OCC(C)(C)CO4)cc1
InChIInChI=1S/C20H27ClN2O4S/c1-13-4-6-15(7-5-13)28(24,25)23-22-17-8-14-9-20(10-16(14)18(17)21)26-11-19(2,3)12-27-20/h4-7,14,16,18,23H,8-12H2,1-3H3/b22-17+/t14-,16+,18?/m1/s1
InChIKeyAKUFJMDDUIIRRQ-COOGCXSASA-N
XLogP3.44
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.97
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(3aR,6aS)-1-chloro-5',5'-dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-ylidene]amino]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(E)-[(3aR,6aS)-1-chloro-5',5'-dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-ylidene]amino]-4-methylbenzenesulfonamide (CID 134883241) is N-[(E)-[(3aR,6aS)-1-chloro-5',5'-dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-ylidene]amino]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(E)-[(3aR,6aS)-1-chloro-5',5'-dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-ylidene]amino]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(E)-[(3aR,6aS)-1-chloro-5',5'-dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-ylidene]amino]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N/N=C2\C[C@@H]3CC4(C[C@@H]3C2Cl)OCC(C)(C)CO4)cc1.
What is the InChIKey of N-[(E)-[(3aR,6aS)-1-chloro-5',5'-dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-ylidene]amino]-4-methylbenzenesulfonamide?
The InChIKey is AKUFJMDDUIIRRQ-COOGCXSASA-N. The full InChI is InChI=1S/C20H27ClN2O4S/c1-13-4-6-15(7-5-13)28(24,25)23-22-17-8-14-9-20(10-16(14)18(17)21)26-11-19(2,3)12-27-20/h4-7,14,16,18,23H,8-12H2,1-3H3/b22-17+/t14-,16+,18?/m1/s1.
What are the key properties of N-[(E)-[(3aR,6aS)-1-chloro-5',5'-dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-ylidene]amino]-4-methylbenzenesulfonamide?
N-[(E)-[(3aR,6aS)-1-chloro-5',5'-dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-ylidene]amino]-4-methylbenzenesulfonamide has a molecular weight of 426.97 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(3aR,6aS)-1-chloro-5',5'-dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-ylidene]amino]-4-methylbenzenesulfonamide is sourced from PubChem (CID 134883241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).