N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide

C20H33BN2O4S — CID 140772672

IUPACN-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
SMILESCCN1CCC[C@@H]1CNS(=O)(=O)c1ccc(C)c(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C20H33BN2O4S/c1-7-23-12-8-9-16(23)14-22-28(24,25)17-11-10-15(2)18(13-17)21-26-19(3,4)20(5,6)27-21/h10-11,13,16,22H,7-9,12,14H2,1-6H3/t16-/m1/s1
InChIKeySSWMDSGTGMWCHK-MRXNPFEDSA-N
MW408.37 g/mol
LogP2.06
Rot. Bonds6

About N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide

N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide (PubChem CID 140772672) has the molecular formula C20H33BN2O4S and a molecular weight of 408.37 g/mol. Its IUPAC name is N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
PubChem CID140772672
Molecular FormulaC20H33BN2O4S
Molecular Weight408.37 g/mol
Exact Mass408.23
IUPAC NameN-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
SMILESCCN1CCC[C@@H]1CNS(=O)(=O)c1ccc(C)c(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C20H33BN2O4S/c1-7-23-12-8-9-16(23)14-22-28(24,25)17-11-10-15(2)18(13-17)21-26-19(3,4)20(5,6)27-21/h10-11,13,16,22H,7-9,12,14H2,1-6H3/t16-/m1/s1
InChIKeySSWMDSGTGMWCHK-MRXNPFEDSA-N
XLogP2.06
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.37
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-methylbenzenesulfonamide
CID 58858762
N-[(1-ethylpyrrolidin-2-yl)methyl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
CID 4889482
N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(methylamino)benzenesulfonamide
CID 43332097
N-[(1-ethylpyrrolidin-2-yl)methyl]-4-nitrobenzenesulfonamide;hydrochloride
CID 127266419
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-2,4,6-trimethylbenzenesulfonamide
CID 8025540
N-[(1-ethylpyrrolidin-2-yl)methyl]-3-methyl-4-pyridin-3-ylbenzenesulfonamide
CID 171914644
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 2574466
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-oxo-3-propan-2-yl-1,3-benzoxazole-6-sulfonamide
CID 51499702
5-[(1-ethylpyrrolidin-2-yl)methylsulfamoyl]-2-methoxybenzamide
CID 146024625
5-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-2,3-dimethylbenzenesulfonamide
CID 43109838
N-[(1-ethylpyrrolidin-2-yl)methyl]-1-methylpyrazole-4-sulfonamide
CID 51080618
3-[6-amino-5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-4-methylbenzenesulfonamide
CID 118470041

Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide?
The IUPAC name of N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide (CID 140772672) is N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide.
What is the SMILES notation for N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide?
The canonical SMILES for N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide is CCN1CCC[C@@H]1CNS(=O)(=O)c1ccc(C)c(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide?
The InChIKey is SSWMDSGTGMWCHK-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H33BN2O4S/c1-7-23-12-8-9-16(23)14-22-28(24,25)17-11-10-15(2)18(13-17)21-26-19(3,4)20(5,6)27-21/h10-11,13,16,22H,7-9,12,14H2,1-6H3/t16-/m1/s1.
What are the key properties of N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide?
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide has a molecular weight of 408.37 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide is sourced from PubChem (CID 140772672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).