CID 177068121

C15H16BN2O7S — CID 177068121

IUPAC—
SMILESCOC(=O)[C@@H]1CC=C[C@@H](N([B]C=O)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C15H16BN2O7S/c1-25-15(20)11-3-2-4-13(9-11)17(16-10-19)26(23,24)14-7-5-12(6-8-14)18(21)22/h2,4-8,10-11,13H,3,9H2,1H3/t11-,13-/m1/s1
InChIKeyGXTWSIQCDWEGHY-DGCLKSJQSA-N
MW379.18 g/mol
LogP0.90
Rot. Bonds7

About CID 177068121

CID 177068121 (PubChem CID 177068121) has the molecular formula C15H16BN2O7S and a molecular weight of 379.18 g/mol.

Molecular Properties

Compound NameCID 177068121
PubChem CID177068121
Molecular FormulaC15H16BN2O7S
Molecular Weight379.18 g/mol
Exact Mass379.08
IUPAC Name—
SMILESCOC(=O)[C@@H]1CC=C[C@@H](N([B]C=O)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C15H16BN2O7S/c1-25-15(20)11-3-2-4-13(9-11)17(16-10-19)26(23,24)14-7-5-12(6-8-14)18(21)22/h2,4-8,10-11,13H,3,9H2,1H3/t11-,13-/m1/s1
InChIKeyGXTWSIQCDWEGHY-DGCLKSJQSA-N
XLogP0.90
TPSA123.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.18
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl (1R,5S)-5-[(2-methylpropan-2-yl)oxycarbonyl-(4-nitrophenyl)sulfonylamino]cyclohex-3-ene-1-carboxylate
CID 168934340
methyl [(1R,4S)-4-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]cyclopent-2-en-1-yl] carbonate
CID 101084405
tert-butyl-(4-nitrophenyl)sulfonylcarbamic acid
CID 130408898
methyl 4-[(4-methoxy-4-oxobutyl)-(4-nitrophenyl)sulfonylamino]butanoate
CID 164875549
methyl 2-acetyloxy-6-(4-nitrophenyl)cyclohex-3-ene-1-carboxylate
CID 3658740
2-(4-methoxycarbonylpiperidin-1-yl)-5-nitrobenzoic acid
CID 91687161
methyl 1-[N'-[(4-nitrophenyl)methyl]-N-prop-2-enylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111255146
methyl (2S)-2-[ethynyl-(4-nitrophenyl)sulfonylamino]pent-4-enoate
CID 100945411
(4-nitrophenyl) 1-(2-methoxy-2-oxoethyl)piperidine-4-carboxylate
CID 19391346
methyl (3R)-4-methyl-3-[methyl-(4-nitrophenyl)sulfonylamino]pentanoate
CID 16732054
methyl 1-[4-(dimethylsulfamoyl)benzoyl]piperidine-4-carboxylate
CID 51153899
methyl 5-(4-nitrophenyl)pyrrolidine-2-carboxylate
CID 138376934

Frequently Asked Questions

What is the IUPAC name of CID 177068121?
The IUPAC name of CID 177068121 (CID 177068121) is not available.
What is the SMILES notation for CID 177068121?
The canonical SMILES for CID 177068121 is COC(=O)[C@@H]1CC=C[C@@H](N([B]C=O)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of CID 177068121?
The InChIKey is GXTWSIQCDWEGHY-DGCLKSJQSA-N. The full InChI is InChI=1S/C15H16BN2O7S/c1-25-15(20)11-3-2-4-13(9-11)17(16-10-19)26(23,24)14-7-5-12(6-8-14)18(21)22/h2,4-8,10-11,13H,3,9H2,1H3/t11-,13-/m1/s1.
What are the key properties of CID 177068121?
CID 177068121 has a molecular weight of 379.18 g/mol, XLogP of 0.90, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177068121 is sourced from PubChem (CID 177068121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).