(R)-N-[(1R)-2-(benzenesulfonyl)-1-[4-(dimethylamino)phenyl]-2-fluoroethyl]-2-methylpropane-2-sulfinamide

C20H27FN2O3S2 — CID 135054242

IUPAC(R)-N-[(1R)-2-(benzenesulfonyl)-1-[4-(dimethylamino)phenyl]-2-fluoroethyl]-2-methylpropane-2-sulfinamide
SMILESCN(C)c1ccc([C@@H](N[S@](=O)C(C)(C)C)C(F)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C20H27FN2O3S2/c1-20(2,3)27(24)22-18(15-11-13-16(14-12-15)23(4)5)19(21)28(25,26)17-9-7-6-8-10-17/h6-14,18-19,22H,1-5H3/t18-,19?,27-/m1/s1
InChIKeyYXZGEJXELVUULL-UCZIQWTASA-N
MW426.58 g/mol
LogP3.62
Rot. Bonds7

About (R)-N-[(1R)-2-(benzenesulfonyl)-1-[4-(dimethylamino)phenyl]-2-fluoroethyl]-2-methylpropane-2-sulfinamide

(R)-N-[(1R)-2-(benzenesulfonyl)-1-[4-(dimethylamino)phenyl]-2-fluoroethyl]-2-methylpropane-2-sulfinamide (PubChem CID 135054242) has the molecular formula C20H27FN2O3S2 and a molecular weight of 426.58 g/mol. Its IUPAC name is (R)-N-[(1R)-2-(benzenesulfonyl)-1-[4-(dimethylamino)phenyl]-2-fluoroethyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(R)-N-[(1R)-2-(benzenesulfonyl)-1-[4-(dimethylamino)phenyl]-2-fluoroethyl]-2-methylpropane-2-sulfinamide
PubChem CID135054242
Molecular FormulaC20H27FN2O3S2
Molecular Weight426.58 g/mol
Exact Mass426.14
IUPAC Name(R)-N-[(1R)-2-(benzenesulfonyl)-1-[4-(dimethylamino)phenyl]-2-fluoroethyl]-2-methylpropane-2-sulfinamide
SMILESCN(C)c1ccc([C@@H](N[S@](=O)C(C)(C)C)C(F)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C20H27FN2O3S2/c1-20(2,3)27(24)22-18(15-11-13-16(14-12-15)23(4)5)19(21)28(25,26)17-9-7-6-8-10-17/h6-14,18-19,22H,1-5H3/t18-,19?,27-/m1/s1
InChIKeyYXZGEJXELVUULL-UCZIQWTASA-N
XLogP3.62
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.58
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (R)-N-[(1R)-2-(benzenesulfonyl)-1-[4-(dimethylamino)phenyl]-2-fluoroethyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (R)-N-[(1R)-2-(benzenesulfonyl)-1-[4-(dimethylamino)phenyl]-2-fluoroethyl]-2-methylpropane-2-sulfinamide (CID 135054242) is (R)-N-[(1R)-2-(benzenesulfonyl)-1-[4-(dimethylamino)phenyl]-2-fluoroethyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (R)-N-[(1R)-2-(benzenesulfonyl)-1-[4-(dimethylamino)phenyl]-2-fluoroethyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (R)-N-[(1R)-2-(benzenesulfonyl)-1-[4-(dimethylamino)phenyl]-2-fluoroethyl]-2-methylpropane-2-sulfinamide is CN(C)c1ccc([C@@H](N[S@](=O)C(C)(C)C)C(F)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of (R)-N-[(1R)-2-(benzenesulfonyl)-1-[4-(dimethylamino)phenyl]-2-fluoroethyl]-2-methylpropane-2-sulfinamide?
The InChIKey is YXZGEJXELVUULL-UCZIQWTASA-N. The full InChI is InChI=1S/C20H27FN2O3S2/c1-20(2,3)27(24)22-18(15-11-13-16(14-12-15)23(4)5)19(21)28(25,26)17-9-7-6-8-10-17/h6-14,18-19,22H,1-5H3/t18-,19?,27-/m1/s1.
What are the key properties of (R)-N-[(1R)-2-(benzenesulfonyl)-1-[4-(dimethylamino)phenyl]-2-fluoroethyl]-2-methylpropane-2-sulfinamide?
(R)-N-[(1R)-2-(benzenesulfonyl)-1-[4-(dimethylamino)phenyl]-2-fluoroethyl]-2-methylpropane-2-sulfinamide has a molecular weight of 426.58 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-N-[(1R)-2-(benzenesulfonyl)-1-[4-(dimethylamino)phenyl]-2-fluoroethyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 135054242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).