4-(3-amino-2,2,4,4-tetramethylcyclobutyl)oxy-2-chlorobenzonitrile;4-methylbenzenesulfonyl chloride

C22H26Cl2N2O3S — CID 126511606

IUPAC4-(3-amino-2,2,4,4-tetramethylcyclobutyl)oxy-2-chlorobenzonitrile;4-methylbenzenesulfonyl chloride
SMILESCC1(C)C(N)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1.Cc1ccc(S(=O)(=O)Cl)cc1
InChIInChI=1S/C15H19ClN2O.C7H7ClO2S/c1-14(2)12(18)15(3,4)13(14)19-10-6-5-9(8-17)11(16)7-10;1-6-2-4-7(5-3-6)11(8,9)10/h5-7,12-13H,18H2,1-4H3;2-5H,1H3
InChIKeyIBQPWFABDUSPTG-UHFFFAOYSA-N
MW469.43 g/mol
LogP5.27
Rot. Bonds3

About 4-(3-amino-2,2,4,4-tetramethylcyclobutyl)oxy-2-chlorobenzonitrile;4-methylbenzenesulfonyl chloride

4-(3-amino-2,2,4,4-tetramethylcyclobutyl)oxy-2-chlorobenzonitrile;4-methylbenzenesulfonyl chloride (PubChem CID 126511606) has the molecular formula C22H26Cl2N2O3S and a molecular weight of 469.43 g/mol. Its IUPAC name is 4-(3-amino-2,2,4,4-tetramethylcyclobutyl)oxy-2-chlorobenzonitrile;4-methylbenzenesulfonyl chloride.

Molecular Properties

Compound Name4-(3-amino-2,2,4,4-tetramethylcyclobutyl)oxy-2-chlorobenzonitrile;4-methylbenzenesulfonyl chloride
PubChem CID126511606
Molecular FormulaC22H26Cl2N2O3S
Molecular Weight469.43 g/mol
Exact Mass468.10
IUPAC Name4-(3-amino-2,2,4,4-tetramethylcyclobutyl)oxy-2-chlorobenzonitrile;4-methylbenzenesulfonyl chloride
SMILESCC1(C)C(N)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1.Cc1ccc(S(=O)(=O)Cl)cc1
InChIInChI=1S/C15H19ClN2O.C7H7ClO2S/c1-14(2)12(18)15(3,4)13(14)19-10-6-5-9(8-17)11(16)7-10;1-6-2-4-7(5-3-6)11(8,9)10/h5-7,12-13H,18H2,1-4H3;2-5H,1H3
InChIKeyIBQPWFABDUSPTG-UHFFFAOYSA-N
XLogP5.27
TPSA93.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.43
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-2,2,4,4-tetramethylcyclobutyl)oxy-2-chlorobenzonitrile;4-methylbenzenesulfonyl chloride?
The IUPAC name of 4-(3-amino-2,2,4,4-tetramethylcyclobutyl)oxy-2-chlorobenzonitrile;4-methylbenzenesulfonyl chloride (CID 126511606) is 4-(3-amino-2,2,4,4-tetramethylcyclobutyl)oxy-2-chlorobenzonitrile;4-methylbenzenesulfonyl chloride.
What is the SMILES notation for 4-(3-amino-2,2,4,4-tetramethylcyclobutyl)oxy-2-chlorobenzonitrile;4-methylbenzenesulfonyl chloride?
The canonical SMILES for 4-(3-amino-2,2,4,4-tetramethylcyclobutyl)oxy-2-chlorobenzonitrile;4-methylbenzenesulfonyl chloride is CC1(C)C(N)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1.Cc1ccc(S(=O)(=O)Cl)cc1.
What is the InChIKey of 4-(3-amino-2,2,4,4-tetramethylcyclobutyl)oxy-2-chlorobenzonitrile;4-methylbenzenesulfonyl chloride?
The InChIKey is IBQPWFABDUSPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O.C7H7ClO2S/c1-14(2)12(18)15(3,4)13(14)19-10-6-5-9(8-17)11(16)7-10;1-6-2-4-7(5-3-6)11(8,9)10/h5-7,12-13H,18H2,1-4H3;2-5H,1H3.
What are the key properties of 4-(3-amino-2,2,4,4-tetramethylcyclobutyl)oxy-2-chlorobenzonitrile;4-methylbenzenesulfonyl chloride?
4-(3-amino-2,2,4,4-tetramethylcyclobutyl)oxy-2-chlorobenzonitrile;4-methylbenzenesulfonyl chloride has a molecular weight of 469.43 g/mol, XLogP of 5.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-2,2,4,4-tetramethylcyclobutyl)oxy-2-chlorobenzonitrile;4-methylbenzenesulfonyl chloride is sourced from PubChem (CID 126511606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).