(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

C44H54F2N2O10S2 — CID 159128934

IUPAC(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
SMILESCCCC[C@@](C=O)(CC)CS(=O)(=O)c1ccc(F)cc1Cc1cccc([N+](=O)[O-])c1.CCCC[C@](CC)(CO)CS(=O)(=O)c1ccc(F)cc1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H28FNO5S.C22H26FNO5S/c2*1-3-5-11-22(4-2,15-25)16-30(28,29)21-10-9-19(23)14-18(21)12-17-7-6-8-20(13-17)24(26)27/h6-10,13-14,25H,3-5,11-12,15-16H2,1-2H3;6-10,13-15H,3-5,11-12,16H2,1-2H3/t2*22-/m11/s1
InChIKeyKGQBEYVBEQMMHT-AVHJOICASA-N
MW873.05 g/mol
LogP9.56
Rot. Bonds22

About (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

(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 (PubChem CID 159128934) has the molecular formula C44H54F2N2O10S2 and a molecular weight of 873.05 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID159128934
Molecular FormulaC44H54F2N2O10S2
Molecular Weight873.05 g/mol
Exact Mass872.32
IUPAC Name(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
SMILESCCCC[C@@](C=O)(CC)CS(=O)(=O)c1ccc(F)cc1Cc1cccc([N+](=O)[O-])c1.CCCC[C@](CC)(CO)CS(=O)(=O)c1ccc(F)cc1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H28FNO5S.C22H26FNO5S/c2*1-3-5-11-22(4-2,15-25)16-30(28,29)21-10-9-19(23)14-18(21)12-17-7-6-8-20(13-17)24(26)27/h6-10,13-14,25H,3-5,11-12,15-16H2,1-2H3;6-10,13-15H,3-5,11-12,16H2,1-2H3/t2*22-/m11/s1
InChIKeyKGQBEYVBEQMMHT-AVHJOICASA-N
XLogP9.56
TPSA191.86 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.05
LogP ≤ 59.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 143885274
CID 143885274
(2R)-2-ethyl-2-[[4-fluoro-2-[(3-nitrosophenyl)methyl]phenyl]sulfonylmethyl]hexan-1-ol
CID 88893714
4-fluoro-1-[(2S)-2-methyl-2-(nitrosomethyl)hexyl]sulfonyl-2-[(3-nitrophenyl)methyl]benzene
CID 134186984
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
2-[(2-benzyl-5-methoxyphenyl)sulfonylmethyl]-2-ethylhexanal
CID 22325202
(2S)-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfanylmethyl]hexan-1-ol
CID 70952026
(2S)-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfinylmethyl]hexanal
CID 143885286
(2R)-2-ethyl-2-[[4-fluoro-2-[(3-nitrosophenyl)methyl]phenyl]sulfanylmethyl]hexan-1-ol
CID 88893746
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCC[C@@](C=O)(CC)CS(=O)(=O)c1ccc(F)cc1Cc1cccc([N+](=O)[O-])c1.CCCC[C@](CC)(CO)CS(=O)(=O)c1ccc(F)cc1Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of (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?
The InChIKey is KGQBEYVBEQMMHT-AVHJOICASA-N. The full InChI is InChI=1S/C22H28FNO5S.C22H26FNO5S/c2*1-3-5-11-22(4-2,15-25)16-30(28,29)21-10-9-19(23)14-18(21)12-17-7-6-8-20(13-17)24(26)27/h6-10,13-14,25H,3-5,11-12,15-16H2,1-2H3;6-10,13-15H,3-5,11-12,16H2,1-2H3/t2*22-/m11/s1.
What are the key properties of (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?
(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 has a molecular weight of 873.05 g/mol, XLogP of 9.56, 22 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 159128934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).