(3-cyanopropylsulfonylamino)methylboronic acid

C5H11BN2O4S — CID 71549317

IUPAC(3-cyanopropylsulfonylamino)methylboronic acid
SMILESN#CCCCS(=O)(=O)NCB(O)O
InChIInChI=1S/C5H11BN2O4S/c7-3-1-2-4-13(11,12)8-5-6(9)10/h8-10H,1-2,4-5H2
InChIKeyOHZQYISXYINHDQ-UHFFFAOYSA-N
MW206.03 g/mol
LogP-1.78
Rot. Bonds6

About (3-cyanopropylsulfonylamino)methylboronic acid

(3-cyanopropylsulfonylamino)methylboronic acid (PubChem CID 71549317) has the molecular formula C5H11BN2O4S and a molecular weight of 206.03 g/mol. Its IUPAC name is (3-cyanopropylsulfonylamino)methylboronic acid.

Molecular Properties

Compound Name(3-cyanopropylsulfonylamino)methylboronic acid
PubChem CID71549317
Molecular FormulaC5H11BN2O4S
Molecular Weight206.03 g/mol
Exact Mass206.05
IUPAC Name(3-cyanopropylsulfonylamino)methylboronic acid
SMILESN#CCCCS(=O)(=O)NCB(O)O
InChIInChI=1S/C5H11BN2O4S/c7-3-1-2-4-13(11,12)8-5-6(9)10/h8-10H,1-2,4-5H2
InChIKeyOHZQYISXYINHDQ-UHFFFAOYSA-N
XLogP-1.78
TPSA110.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.03
LogP ≤ 5-1.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(3-cyanopropylsulfonyl)butanenitrile
CID 118286129
4-cyano-N-(cyclopropylmethyl)butane-1-sulfonamide
CID 56541451
3-cyano-N-(2-hydroxy-2-phenylpropyl)propane-1-sulfonamide
CID 71911317
N-(3-cyanopropyl)-3-methoxypropane-1-sulfonamide
CID 63290049
N-(10-cyanodecyl)decane-1-sulfonamide
CID 152541431
1-cyano-4-(sulfamoylamino)butane
CID 112689559
(2,2,2-trifluoroethylsulfonylamino)methylboronic acid
CID 123694666
N,N'-bis(9-cyanononyl)methanedisulfonamide
CID 161288415
4-chloro-N-(3-cyanopropylsulfonyl)benzamide
CID 75444980
N-[1-(aminomethyl)cyclopentyl]-3-cyanopropane-1-sulfonamide
CID 86780680
N-(cyanomethyl)-3-methoxypropane-1-sulfonamide
CID 63290412
4-(2-oxopropylsulfonyl)butanenitrile
CID 82183186

Frequently Asked Questions

What is the IUPAC name of (3-cyanopropylsulfonylamino)methylboronic acid?
The IUPAC name of (3-cyanopropylsulfonylamino)methylboronic acid (CID 71549317) is (3-cyanopropylsulfonylamino)methylboronic acid.
What is the SMILES notation for (3-cyanopropylsulfonylamino)methylboronic acid?
The canonical SMILES for (3-cyanopropylsulfonylamino)methylboronic acid is N#CCCCS(=O)(=O)NCB(O)O.
What is the InChIKey of (3-cyanopropylsulfonylamino)methylboronic acid?
The InChIKey is OHZQYISXYINHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11BN2O4S/c7-3-1-2-4-13(11,12)8-5-6(9)10/h8-10H,1-2,4-5H2.
What are the key properties of (3-cyanopropylsulfonylamino)methylboronic acid?
(3-cyanopropylsulfonylamino)methylboronic acid has a molecular weight of 206.03 g/mol, XLogP of -1.78, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyanopropylsulfonylamino)methylboronic acid is sourced from PubChem (CID 71549317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).