3-chloro-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]propane-1-sulfonamide

C17H27BClNO4S — CID 58873085

IUPAC3-chloro-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]propane-1-sulfonamide
SMILESCC1(C)OB(c2ccc(CCNS(=O)(=O)CCCCl)cc2)OC1(C)C
InChIInChI=1S/C17H27BClNO4S/c1-16(2)17(3,4)24-18(23-16)15-8-6-14(7-9-15)10-12-20-25(21,22)13-5-11-19/h6-9,20H,5,10-13H2,1-4H3
InChIKeyBWKIOSCEDTUEIF-UHFFFAOYSA-N
MW387.74 g/mol
LogP2.08
Rot. Bonds8

About 3-chloro-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]propane-1-sulfonamide

3-chloro-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]propane-1-sulfonamide (PubChem CID 58873085) has the molecular formula C17H27BClNO4S and a molecular weight of 387.74 g/mol. Its IUPAC name is 3-chloro-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]propane-1-sulfonamide.

Molecular Properties

Compound Name3-chloro-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]propane-1-sulfonamide
PubChem CID58873085
Molecular FormulaC17H27BClNO4S
Molecular Weight387.74 g/mol
Exact Mass387.14
IUPAC Name3-chloro-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]propane-1-sulfonamide
SMILESCC1(C)OB(c2ccc(CCNS(=O)(=O)CCCCl)cc2)OC1(C)C
InChIInChI=1S/C17H27BClNO4S/c1-16(2)17(3,4)24-18(23-16)15-8-6-14(7-9-15)10-12-20-25(21,22)13-5-11-19/h6-9,20H,5,10-13H2,1-4H3
InChIKeyBWKIOSCEDTUEIF-UHFFFAOYSA-N
XLogP2.08
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.74
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-(3-phenylpropyl)propane-1-sulfonamide
CID 43654108
4,4,5,5-tetramethyl-2-[4-(2-phenylethyl)phenyl]-1,3,2-dioxaborolane
CID 102447774
2-[4-(5-bromopentyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 167995454
3-chloro-N-[2-(5-chlorothiophen-2-yl)ethyl]propane-1-sulfonamide
CID 106041745
4-chloro-N-[2-(1-methylpyrazol-4-yl)ethyl]butane-1-sulfonamide
CID 116816357
N-[2-(4-aminophenyl)ethyl]-3-methoxypropane-1-sulfonamide
CID 63290076
3-(ethylamino)-N-[2-(4-fluorophenyl)ethyl]propane-1-sulfonamide
CID 106049134
1-chloro-N-[2-(4-chlorophenyl)ethyl]methanesulfonamide
CID 63666784
3-chloro-N-[[4-(hydroxymethyl)phenyl]methyl]propane-1-sulfonamide
CID 107232812
benzyl N-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butyl]carbamate
CID 169109649
N-[4-(4-butylphenyl)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline
CID 153472793
2-(4-methoxyphenoxy)-N-[2-(4-methoxyphenyl)ethyl]ethanesulfonamide
CID 90518395

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]propane-1-sulfonamide?
The IUPAC name of 3-chloro-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]propane-1-sulfonamide (CID 58873085) is 3-chloro-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]propane-1-sulfonamide.
What is the SMILES notation for 3-chloro-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]propane-1-sulfonamide?
The canonical SMILES for 3-chloro-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]propane-1-sulfonamide is CC1(C)OB(c2ccc(CCNS(=O)(=O)CCCCl)cc2)OC1(C)C.
What is the InChIKey of 3-chloro-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]propane-1-sulfonamide?
The InChIKey is BWKIOSCEDTUEIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BClNO4S/c1-16(2)17(3,4)24-18(23-16)15-8-6-14(7-9-15)10-12-20-25(21,22)13-5-11-19/h6-9,20H,5,10-13H2,1-4H3.
What are the key properties of 3-chloro-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]propane-1-sulfonamide?
3-chloro-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]propane-1-sulfonamide has a molecular weight of 387.74 g/mol, XLogP of 2.08, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]propane-1-sulfonamide is sourced from PubChem (CID 58873085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).