N-[[(4R,5R)-5-(aminomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,4-dichlorobenzenesulfonamide

C13H18Cl2N2O4S — CID 68928852

IUPACN-[[(4R,5R)-5-(aminomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,4-dichlorobenzenesulfonamide
SMILESCC1(C)O[C@H](CN)[C@@H](CNS(=O)(=O)c2ccc(Cl)cc2Cl)O1
InChIInChI=1S/C13H18Cl2N2O4S/c1-13(2)20-10(6-16)11(21-13)7-17-22(18,19)12-4-3-8(14)5-9(12)15/h3-5,10-11,17H,6-7,16H2,1-2H3/t10-,11-/m1/s1
InChIKeyUDYNXMUBYKKVFM-GHMZBOCLSA-N
MW369.27 g/mol
LogP1.75
Rot. Bonds5

About N-[[(4R,5R)-5-(aminomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,4-dichlorobenzenesulfonamide

N-[[(4R,5R)-5-(aminomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,4-dichlorobenzenesulfonamide (PubChem CID 68928852) has the molecular formula C13H18Cl2N2O4S and a molecular weight of 369.27 g/mol. Its IUPAC name is N-[[(4R,5R)-5-(aminomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,4-dichlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[[(4R,5R)-5-(aminomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,4-dichlorobenzenesulfonamide
PubChem CID68928852
Molecular FormulaC13H18Cl2N2O4S
Molecular Weight369.27 g/mol
Exact Mass368.04
IUPAC NameN-[[(4R,5R)-5-(aminomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,4-dichlorobenzenesulfonamide
SMILESCC1(C)O[C@H](CN)[C@@H](CNS(=O)(=O)c2ccc(Cl)cc2Cl)O1
InChIInChI=1S/C13H18Cl2N2O4S/c1-13(2)20-10(6-16)11(21-13)7-17-22(18,19)12-4-3-8(14)5-9(12)15/h3-5,10-11,17H,6-7,16H2,1-2H3/t10-,11-/m1/s1
InChIKeyUDYNXMUBYKKVFM-GHMZBOCLSA-N
XLogP1.75
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.27
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(4R,5R)-5-(aminomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,4-dichlorobenzenesulfonamide?
The IUPAC name of N-[[(4R,5R)-5-(aminomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,4-dichlorobenzenesulfonamide (CID 68928852) is N-[[(4R,5R)-5-(aminomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,4-dichlorobenzenesulfonamide.
What is the SMILES notation for N-[[(4R,5R)-5-(aminomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,4-dichlorobenzenesulfonamide?
The canonical SMILES for N-[[(4R,5R)-5-(aminomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,4-dichlorobenzenesulfonamide is CC1(C)O[C@H](CN)[C@@H](CNS(=O)(=O)c2ccc(Cl)cc2Cl)O1.
What is the InChIKey of N-[[(4R,5R)-5-(aminomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,4-dichlorobenzenesulfonamide?
The InChIKey is UDYNXMUBYKKVFM-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H18Cl2N2O4S/c1-13(2)20-10(6-16)11(21-13)7-17-22(18,19)12-4-3-8(14)5-9(12)15/h3-5,10-11,17H,6-7,16H2,1-2H3/t10-,11-/m1/s1.
What are the key properties of N-[[(4R,5R)-5-(aminomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,4-dichlorobenzenesulfonamide?
N-[[(4R,5R)-5-(aminomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,4-dichlorobenzenesulfonamide has a molecular weight of 369.27 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4R,5R)-5-(aminomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,4-dichlorobenzenesulfonamide is sourced from PubChem (CID 68928852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).