4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-2-id-1-yl]ethoxy]-N-phenylbenzenesulfonamide;lawrencium

C29H31FLrN3O4S- — CID 178149752

IUPAC4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-2-id-1-yl]ethoxy]-N-phenylbenzenesulfonamide;lawrencium
SMILESC=CC(=O)N1CCN(C[C@@H](Oc2ccc(S(=O)(=O)Nc3ccccc3)cc2)c2ccc(C)c(F)c2)[CH-][C@H]1C.[Lr]
InChIInChI=1S/C29H31FN3O4S.Lr/c1-4-29(34)33-17-16-32(19-22(33)3)20-28(23-11-10-21(2)27(30)18-23)37-25-12-14-26(15-13-25)38(35,36)31-24-8-6-5-7-9-24;/h4-15,18-19,22,28,31H,1,16-17,20H2,2-3H3;/q-1;/t22-,28-;/m1./s1
InChIKeyXFKSOJOKPWFEJI-LNHWOQJCSA-N
MW798.65 g/mol
LogP4.94
Rot. Bonds9

About 4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-2-id-1-yl]ethoxy]-N-phenylbenzenesulfonamide;lawrencium

4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-2-id-1-yl]ethoxy]-N-phenylbenzenesulfonamide;lawrencium (PubChem CID 178149752) has the molecular formula C29H31FLrN3O4S- and a molecular weight of 798.65 g/mol. Its IUPAC name is 4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-2-id-1-yl]ethoxy]-N-phenylbenzenesulfonamide;lawrencium.

Molecular Properties

Compound Name4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-2-id-1-yl]ethoxy]-N-phenylbenzenesulfonamide;lawrencium
PubChem CID178149752
Molecular FormulaC29H31FLrN3O4S-
Molecular Weight798.65 g/mol
Exact Mass798.31
IUPAC Name4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-2-id-1-yl]ethoxy]-N-phenylbenzenesulfonamide;lawrencium
SMILESC=CC(=O)N1CCN(C[C@@H](Oc2ccc(S(=O)(=O)Nc3ccccc3)cc2)c2ccc(C)c(F)c2)[CH-][C@H]1C.[Lr]
InChIInChI=1S/C29H31FN3O4S.Lr/c1-4-29(34)33-17-16-32(19-22(33)3)20-28(23-11-10-21(2)27(30)18-23)37-25-12-14-26(15-13-25)38(35,36)31-24-8-6-5-7-9-24;/h4-15,18-19,22,28,31H,1,16-17,20H2,2-3H3;/q-1;/t22-,28-;/m1./s1
InChIKeyXFKSOJOKPWFEJI-LNHWOQJCSA-N
XLogP4.94
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500798.65
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 178150268
4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-N-phenylbenzamide
CID 178149373
4-[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]benzoic acid
CID 178149311
4-[(1R)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-N-propan-2-ylbenzamide
CID 178150427
4-[(1R)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-2-methylbenzoic acid
CID 178149249
2-ethyl-4-[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]benzoic acid
CID 178150296
N-(2-cyclobutylethyl)-4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]benzamide
CID 178151284
4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-N-methyl-2-propan-2-ylbenzamide
CID 178149594
3-(difluoromethyl)-5-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]pyridine-2-carboxylic acid
CID 178149108
4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-fluoro-4-prop-2-enoylpiperazin-1-yl]ethoxy]-N-[(1S,2R)-2-hydroxycyclopentyl]benzamide
CID 178150797
tert-butyl (2R)-4-[2-amino-2-(3-fluoro-4-methylphenyl)ethyl]-2-methylpiperazin-3-ide-1-carboxylate;lawrencium
CID 178150116
tert-butyl (2R)-4-[(2R)-2-(3-fluoro-4-methylphenyl)-2-(4-methylsulfonylphenoxy)ethyl]-2-methylpiperazine-1-carboxylate
CID 178150345

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-2-id-1-yl]ethoxy]-N-phenylbenzenesulfonamide;lawrencium?
The IUPAC name of 4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-2-id-1-yl]ethoxy]-N-phenylbenzenesulfonamide;lawrencium (CID 178149752) is 4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-2-id-1-yl]ethoxy]-N-phenylbenzenesulfonamide;lawrencium.
What is the SMILES notation for 4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-2-id-1-yl]ethoxy]-N-phenylbenzenesulfonamide;lawrencium?
The canonical SMILES for 4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-2-id-1-yl]ethoxy]-N-phenylbenzenesulfonamide;lawrencium is C=CC(=O)N1CCN(C[C@@H](Oc2ccc(S(=O)(=O)Nc3ccccc3)cc2)c2ccc(C)c(F)c2)[CH-][C@H]1C.[Lr].
What is the InChIKey of 4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-2-id-1-yl]ethoxy]-N-phenylbenzenesulfonamide;lawrencium?
The InChIKey is XFKSOJOKPWFEJI-LNHWOQJCSA-N. The full InChI is InChI=1S/C29H31FN3O4S.Lr/c1-4-29(34)33-17-16-32(19-22(33)3)20-28(23-11-10-21(2)27(30)18-23)37-25-12-14-26(15-13-25)38(35,36)31-24-8-6-5-7-9-24;/h4-15,18-19,22,28,31H,1,16-17,20H2,2-3H3;/q-1;/t22-,28-;/m1./s1.
What are the key properties of 4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-2-id-1-yl]ethoxy]-N-phenylbenzenesulfonamide;lawrencium?
4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-2-id-1-yl]ethoxy]-N-phenylbenzenesulfonamide;lawrencium has a molecular weight of 798.65 g/mol, XLogP of 4.94, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-2-id-1-yl]ethoxy]-N-phenylbenzenesulfonamide;lawrencium is sourced from PubChem (CID 178149752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).