CID 88886383

C14H19BN2O4S — CID 88886383

IUPAC—
SMILES[B]c1ccc2c(c1)CN(S(=O)(=O)CC(C)(C)N(O)C=O)CC2
InChIInChI=1S/C14H19BN2O4S/c1-14(2,17(19)10-18)9-22(20,21)16-6-5-11-3-4-13(15)7-12(11)8-16/h3-4,7,10,19H,5-6,8-9H2,1-2H3
InChIKeyNKQGILCDMDQARA-UHFFFAOYSA-N
MW322.19 g/mol
LogP-0.21
Rot. Bonds5

About CID 88886383

CID 88886383 (PubChem CID 88886383) has the molecular formula C14H19BN2O4S and a molecular weight of 322.19 g/mol.

Molecular Properties

Compound NameCID 88886383
PubChem CID88886383
Molecular FormulaC14H19BN2O4S
Molecular Weight322.19 g/mol
Exact Mass322.12
IUPAC Name—
SMILES[B]c1ccc2c(c1)CN(S(=O)(=O)CC(C)(C)N(O)C=O)CC2
InChIInChI=1S/C14H19BN2O4S/c1-14(2,17(19)10-18)9-22(20,21)16-6-5-11-3-4-13(15)7-12(11)8-16/h3-4,7,10,19H,5-6,8-9H2,1-2H3
InChIKeyNKQGILCDMDQARA-UHFFFAOYSA-N
XLogP-0.21
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.19
LogP ≤ 5-0.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-[2-[(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]cyclopropyl]ethyl]-N-hydroxyformamide
CID 87408782
N-[2-[(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1-cyclopropylethyl]-N-hydroxyformamide
CID 16661250
2-(chloromethylsulfonyl)-3,4-dihydro-1H-isoquinolin-7-ol
CID 63665780
N-[3-ethyl-1-[(6-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]pentan-2-yl]-N-hydroxyformamide
CID 16660451
2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 896528
N-[4-(furan-2-yl)-1-[(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]but-3-en-2-yl]-N-hydroxyformamide
CID 76644382
N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]ethyl]-N-hydroxyformamide
CID 143448077
N-hydroxy-N-[(1R)-1-[(2R)-oxolan-2-yl]-2-[[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]ethyl]formamide
CID 16660448
2-(2-methoxyethylsulfonyl)-7-propan-2-yl-3,4-dihydro-1H-isoquinoline
CID 110307849
N-[(2S)-1-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-4,4-dihydroxybutan-2-yl]-N-hydroxyformamide
CID 87408223
1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)ethanol
CID 82175792
tert-butyl 2-[[7-(6,7-dimethoxyquinazolin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]acetate
CID 160890866

Frequently Asked Questions

What is the IUPAC name of CID 88886383?
The IUPAC name of CID 88886383 (CID 88886383) is not available.
What is the SMILES notation for CID 88886383?
The canonical SMILES for CID 88886383 is [B]c1ccc2c(c1)CN(S(=O)(=O)CC(C)(C)N(O)C=O)CC2.
What is the InChIKey of CID 88886383?
The InChIKey is NKQGILCDMDQARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BN2O4S/c1-14(2,17(19)10-18)9-22(20,21)16-6-5-11-3-4-13(15)7-12(11)8-16/h3-4,7,10,19H,5-6,8-9H2,1-2H3.
What are the key properties of CID 88886383?
CID 88886383 has a molecular weight of 322.19 g/mol, XLogP of -0.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88886383 is sourced from PubChem (CID 88886383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).