CID 145239090

C16H15BFNO4S — CID 145239090

IUPAC—
SMILES[B]c1ccc(N(Cc2ccc(C(=O)OC)cc2F)S(C)(=O)=O)cc1
InChIInChI=1S/C16H15BFNO4S/c1-23-16(20)11-3-4-12(15(18)9-11)10-19(24(2,21)22)14-7-5-13(17)6-8-14/h3-9H,10H2,1-2H3
InChIKeyUBGMZDPLOYZGNM-UHFFFAOYSA-N
MW347.18 g/mol
LogP1.37
Rot. Bonds5

About CID 145239090

CID 145239090 (PubChem CID 145239090) has the molecular formula C16H15BFNO4S and a molecular weight of 347.18 g/mol.

Molecular Properties

Compound NameCID 145239090
PubChem CID145239090
Molecular FormulaC16H15BFNO4S
Molecular Weight347.18 g/mol
Exact Mass347.08
IUPAC Name—
SMILES[B]c1ccc(N(Cc2ccc(C(=O)OC)cc2F)S(C)(=O)=O)cc1
InChIInChI=1S/C16H15BFNO4S/c1-23-16(20)11-3-4-12(15(18)9-11)10-19(24(2,21)22)14-7-5-13(17)6-8-14/h3-9H,10H2,1-2H3
InChIKeyUBGMZDPLOYZGNM-UHFFFAOYSA-N
XLogP1.37
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.18
LogP ≤ 51.37
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

CID 145238312
CID 145238312
methyl 4-(bromomethyl)-3-fluorobenzoate;methyl 3-fluoro-4-[(4-methyl-N-methylsulfonylanilino)methyl]benzoate;N-(4-methylphenyl)methanesulfonamide
CID 162161776
methyl 4-[(2-bromo-4-fluorophenyl)methyl-methylsulfonylamino]benzoate
CID 56578849
2,2,2-trifluoro-N-[2-[3-fluoro-4-[(4-methyl-N-methylsulfonylanilino)methyl]phenyl]-2-oxoethyl]acetamide
CID 159418025
ethane;methyl 3-fluoro-4-[(N-hexylsulfonylanilino)methyl]benzoate
CID 145238433
methyl 4-[(5-bromo-2-methoxyphenyl)methyl-methylsulfonylamino]benzoate
CID 56578687
N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-phenylmethanesulfonamide
CID 126507038
methyl 4-[[ethylsulfonyl-(1-methylindazol-4-yl)amino]methyl]-3-fluorobenzoate
CID 126541339
methyl 4-[[N-ethylsulfonyl-3-[(4-methylpiperazin-1-yl)methyl]anilino]methyl]-3-fluorobenzoate
CID 126541234
tert-butyl 4-[[4-[ethylsulfonyl-[(2-fluoro-4-methoxycarbonylphenyl)methyl]amino]phenyl]methyl]piperazine-1-carboxylate
CID 126507035
2-fluoro-4-methoxycarbonyl-1-[[(4-methylphenyl)methyl-sulfinoamino]methyl]benzene
CID 126507277
N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(3-methoxyphenyl)methanesulfonamide;2,2-difluoro-N-[2-[3-fluoro-4-[(3-methoxy-N-methylsulfonylanilino)methyl]phenyl]-2-oxoethyl]acetamide
CID 161109242

Frequently Asked Questions

What is the IUPAC name of CID 145239090?
The IUPAC name of CID 145239090 (CID 145239090) is not available.
What is the SMILES notation for CID 145239090?
The canonical SMILES for CID 145239090 is [B]c1ccc(N(Cc2ccc(C(=O)OC)cc2F)S(C)(=O)=O)cc1.
What is the InChIKey of CID 145239090?
The InChIKey is UBGMZDPLOYZGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BFNO4S/c1-23-16(20)11-3-4-12(15(18)9-11)10-19(24(2,21)22)14-7-5-13(17)6-8-14/h3-9H,10H2,1-2H3.
What are the key properties of CID 145239090?
CID 145239090 has a molecular weight of 347.18 g/mol, XLogP of 1.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 145239090 is sourced from PubChem (CID 145239090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).