CID 143885274

C20H21BFNO5S — CID 143885274

IUPAC—
SMILES[B][C@@](C=O)(CCCC)CS(=O)(=O)c1ccc(F)cc1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H21BFNO5S/c1-2-3-9-20(21,13-24)14-29(27,28)19-8-7-17(22)12-16(19)10-15-5-4-6-18(11-15)23(25)26/h4-8,11-13H,2-3,9-10,14H2,1H3/t20-/m1/s1
InChIKeyKLCUCJHXHYWNTE-HXUWFJFHSA-N
MW417.27 g/mol
LogP3.81
Rot. Bonds10

About CID 143885274

CID 143885274 (PubChem CID 143885274) has the molecular formula C20H21BFNO5S and a molecular weight of 417.27 g/mol.

Molecular Properties

Compound NameCID 143885274
PubChem CID143885274
Molecular FormulaC20H21BFNO5S
Molecular Weight417.27 g/mol
Exact Mass417.12
IUPAC Name—
SMILES[B][C@@](C=O)(CCCC)CS(=O)(=O)c1ccc(F)cc1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H21BFNO5S/c1-2-3-9-20(21,13-24)14-29(27,28)19-8-7-17(22)12-16(19)10-15-5-4-6-18(11-15)23(25)26/h4-8,11-13H,2-3,9-10,14H2,1H3/t20-/m1/s1
InChIKeyKLCUCJHXHYWNTE-HXUWFJFHSA-N
XLogP3.81
TPSA94.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.27
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

4-fluoro-1-[(2S)-2-methyl-2-(nitrosomethyl)hexyl]sulfonyl-2-[(3-nitrophenyl)methyl]benzene
CID 134186984
(2R)-2-ethyl-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfonylmethyl]hexanal;(2R)-2-ethyl-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfonylmethyl]hexan-1-ol
CID 159128934
2-butyl-2-[[dimethylidene-[4-methyl-2-[(3-nitrophenyl)methyl]phenyl]-λ6-sulfanyl]methyl]hexanal
CID 142241568
ethane;2-[[2-[(4-methoxyphenyl)methyl]-4-nitrophenyl]sulfonylmethyl]-2-methylhexanal
CID 142219552
(2S)-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfinylmethyl]hexanal
CID 143885286
(2R)-2-ethyl-2-[[4-fluoro-2-[(3-nitrosophenyl)methyl]phenyl]sulfonylmethyl]hexan-1-ol
CID 88893714
(2S)-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfanylmethyl]hexan-1-ol
CID 70952026
2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfinylmethyl]hexanamide
CID 134186964
1-(2,2-dimethylpropyl)-3-nitrobenzene
CID 13119626
1-methyl-2-[(3-nitrophenyl)methyl]benzene
CID 174546856
N-ethyl-N'-[5-fluoro-2-methyl-3-[(3-nitrophenyl)methyl]phenyl]-N-methylmethanimidamide
CID 154647707
N-[(4-fluoro-2-methylphenyl)methyl]-1-(3-nitrophenyl)methanamine
CID 62503677

Frequently Asked Questions

What is the IUPAC name of CID 143885274?
The IUPAC name of CID 143885274 (CID 143885274) is not available.
What is the SMILES notation for CID 143885274?
The canonical SMILES for CID 143885274 is [B][C@@](C=O)(CCCC)CS(=O)(=O)c1ccc(F)cc1Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of CID 143885274?
The InChIKey is KLCUCJHXHYWNTE-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H21BFNO5S/c1-2-3-9-20(21,13-24)14-29(27,28)19-8-7-17(22)12-16(19)10-15-5-4-6-18(11-15)23(25)26/h4-8,11-13H,2-3,9-10,14H2,1H3/t20-/m1/s1.
What are the key properties of CID 143885274?
CID 143885274 has a molecular weight of 417.27 g/mol, XLogP of 3.81, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 143885274 is sourced from PubChem (CID 143885274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).