2-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanesulfonamide

C19H31BN2O5S — CID 66701783

IUPAC2-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanesulfonamide
SMILESCC1(C)OB(c2cccc(NS(=O)(=O)CCN3CCCC3CO)c2)OC1(C)C
InChIInChI=1S/C19H31BN2O5S/c1-18(2)19(3,4)27-20(26-18)15-7-5-8-16(13-15)21-28(24,25)12-11-22-10-6-9-17(22)14-23/h5,7-8,13,17,21,23H,6,9-12,14H2,1-4H3
InChIKeyCHJQFLIVRXMGFD-UHFFFAOYSA-N
MW410.35 g/mol
LogP1.18
Rot. Bonds7

About 2-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanesulfonamide

2-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanesulfonamide (PubChem CID 66701783) has the molecular formula C19H31BN2O5S and a molecular weight of 410.35 g/mol. Its IUPAC name is 2-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanesulfonamide.

Molecular Properties

Compound Name2-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanesulfonamide
PubChem CID66701783
Molecular FormulaC19H31BN2O5S
Molecular Weight410.35 g/mol
Exact Mass410.20
IUPAC Name2-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanesulfonamide
SMILESCC1(C)OB(c2cccc(NS(=O)(=O)CCN3CCCC3CO)c2)OC1(C)C
InChIInChI=1S/C19H31BN2O5S/c1-18(2)19(3,4)27-20(26-18)15-7-5-8-16(13-15)21-28(24,25)12-11-22-10-6-9-17(22)14-23/h5,7-8,13,17,21,23H,6,9-12,14H2,1-4H3
InChIKeyCHJQFLIVRXMGFD-UHFFFAOYSA-N
XLogP1.18
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.35
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-phenylethanesulfonamide
CID 141118156
tert-butyl N-[4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethylsulfonylamino]phenyl]carbamate
CID 58812913
N-cyclopentyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 139592744
1-cyclobutyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
CID 154814934
ethyl 2-cyano-2-[3-ethyl-5-[[3-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethylsulfonylamino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 71207712
2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanesulfonic acid
CID 142779495
[(2R)-2-methylpyrrolidin-1-yl]-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 176730911
1-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine
CID 172643945
1-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine
CID 18525872
N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanamide
CID 177477440
N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropanecarboxamide
CID 59299005
N-(3-fluorophenyl)-3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propanamide
CID 62736577

Frequently Asked Questions

What is the IUPAC name of 2-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanesulfonamide?
The IUPAC name of 2-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanesulfonamide (CID 66701783) is 2-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanesulfonamide.
What is the SMILES notation for 2-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanesulfonamide?
The canonical SMILES for 2-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanesulfonamide is CC1(C)OB(c2cccc(NS(=O)(=O)CCN3CCCC3CO)c2)OC1(C)C.
What is the InChIKey of 2-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanesulfonamide?
The InChIKey is CHJQFLIVRXMGFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31BN2O5S/c1-18(2)19(3,4)27-20(26-18)15-7-5-8-16(13-15)21-28(24,25)12-11-22-10-6-9-17(22)14-23/h5,7-8,13,17,21,23H,6,9-12,14H2,1-4H3.
What are the key properties of 2-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanesulfonamide?
2-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanesulfonamide has a molecular weight of 410.35 g/mol, XLogP of 1.18, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanesulfonamide is sourced from PubChem (CID 66701783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).