N-cyclopentylsulfonyl-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)acetamide

C14H18BNO5S — CID 171346553

IUPACN-cyclopentylsulfonyl-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)acetamide
SMILESO=C(Cc1ccc2c(c1)B(O)OC2)NS(=O)(=O)C1CCCC1
InChIInChI=1S/C14H18BNO5S/c17-14(16-22(19,20)12-3-1-2-4-12)8-10-5-6-11-9-21-15(18)13(11)7-10/h5-7,12,18H,1-4,8-9H2,(H,16,17)
InChIKeyLYRIMNWVEVKDCM-UHFFFAOYSA-N
MW323.18 g/mol
LogP-0.16
Rot. Bonds4

About N-cyclopentylsulfonyl-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)acetamide

N-cyclopentylsulfonyl-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)acetamide (PubChem CID 171346553) has the molecular formula C14H18BNO5S and a molecular weight of 323.18 g/mol. Its IUPAC name is N-cyclopentylsulfonyl-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)acetamide.

Molecular Properties

Compound NameN-cyclopentylsulfonyl-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)acetamide
PubChem CID171346553
Molecular FormulaC14H18BNO5S
Molecular Weight323.18 g/mol
Exact Mass323.10
IUPAC NameN-cyclopentylsulfonyl-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)acetamide
SMILESO=C(Cc1ccc2c(c1)B(O)OC2)NS(=O)(=O)C1CCCC1
InChIInChI=1S/C14H18BNO5S/c17-14(16-22(19,20)12-3-1-2-4-12)8-10-5-6-11-9-21-15(18)13(11)7-10/h5-7,12,18H,1-4,8-9H2,(H,16,17)
InChIKeyLYRIMNWVEVKDCM-UHFFFAOYSA-N
XLogP-0.16
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.18
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-cyclopentylsulfonyl-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)acetamide?
The IUPAC name of N-cyclopentylsulfonyl-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)acetamide (CID 171346553) is N-cyclopentylsulfonyl-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)acetamide.
What is the SMILES notation for N-cyclopentylsulfonyl-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)acetamide?
The canonical SMILES for N-cyclopentylsulfonyl-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)acetamide is O=C(Cc1ccc2c(c1)B(O)OC2)NS(=O)(=O)C1CCCC1.
What is the InChIKey of N-cyclopentylsulfonyl-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)acetamide?
The InChIKey is LYRIMNWVEVKDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BNO5S/c17-14(16-22(19,20)12-3-1-2-4-12)8-10-5-6-11-9-21-15(18)13(11)7-10/h5-7,12,18H,1-4,8-9H2,(H,16,17).
What are the key properties of N-cyclopentylsulfonyl-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)acetamide?
N-cyclopentylsulfonyl-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)acetamide has a molecular weight of 323.18 g/mol, XLogP of -0.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentylsulfonyl-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)acetamide is sourced from PubChem (CID 171346553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).