CID 155730317

C12H15BN2O3S — CID 155730317

IUPAC—
SMILES[B]c1ccc(C(=O)C2CCN(S(C)(=O)=O)CC2)cn1
InChIInChI=1S/C12H15BN2O3S/c1-19(17,18)15-6-4-9(5-7-15)12(16)10-2-3-11(13)14-8-10/h2-3,8-9H,4-7H2,1H3
InChIKeyVAKKULGGDARJIL-UHFFFAOYSA-N
MW278.14 g/mol
LogP-0.27
Rot. Bonds3

About CID 155730317

CID 155730317 (PubChem CID 155730317) has the molecular formula C12H15BN2O3S and a molecular weight of 278.14 g/mol.

Molecular Properties

Compound NameCID 155730317
PubChem CID155730317
Molecular FormulaC12H15BN2O3S
Molecular Weight278.14 g/mol
Exact Mass278.09
IUPAC Name—
SMILES[B]c1ccc(C(=O)C2CCN(S(C)(=O)=O)CC2)cn1
InChIInChI=1S/C12H15BN2O3S/c1-19(17,18)15-6-4-9(5-7-15)12(16)10-2-3-11(13)14-8-10/h2-3,8-9H,4-7H2,1H3
InChIKeyVAKKULGGDARJIL-UHFFFAOYSA-N
XLogP-0.27
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.14
LogP ≤ 5-0.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-carbamoylphenyl)-1-methylsulfonylpiperidine-4-carboxamide
CID 1081285
(6-chloro-3-pyridinyl)-cyclopropylmethanone
CID 11550101
6-[4-(1-methylsulfonylpiperidine-4-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 110645072
5-(4-methylsulfonylpiperazine-1-carbonyl)pyridine-2-carboxylic acid
CID 60725146
1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-[6-(1-methylsulfonylpiperidin-4-yl)-3-pyridinyl]methanone
CID 110264450
N-(1,5-dimethylpyrazol-4-yl)-1-methylsulfonylpiperidine-4-carboxamide
CID 19399779
N-[2-(dimethylamino)pyrimidin-5-yl]-1-methylsulfonylpiperidine-4-carboxamide
CID 122297890
4-[(1-methylsulfonylpiperidin-4-yl)methyl]benzoic acid
CID 90488105
[4-(4-chlorobenzoyl)phenyl] 1-methylsulfonylpiperidine-4-carboxylate
CID 32759546
[4-(benzenesulfonyl)piperazin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 26020158
2,2-dimethyl-1-(1-methylsulfonylpiperidin-4-yl)propan-1-one
CID 118217451
2-chloro-1-(1-methylsulfonylpiperidin-4-yl)ethanone
CID 82044409

Frequently Asked Questions

What is the IUPAC name of CID 155730317?
The IUPAC name of CID 155730317 (CID 155730317) is not available.
What is the SMILES notation for CID 155730317?
The canonical SMILES for CID 155730317 is [B]c1ccc(C(=O)C2CCN(S(C)(=O)=O)CC2)cn1.
What is the InChIKey of CID 155730317?
The InChIKey is VAKKULGGDARJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BN2O3S/c1-19(17,18)15-6-4-9(5-7-15)12(16)10-2-3-11(13)14-8-10/h2-3,8-9H,4-7H2,1H3.
What are the key properties of CID 155730317?
CID 155730317 has a molecular weight of 278.14 g/mol, XLogP of -0.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155730317 is sourced from PubChem (CID 155730317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).