(R)-N-[(S)-(2-amino-5-bromophenyl)-(4-chlorophenyl)methyl]-2-methylpropane-2-sulfinamide

C17H20BrClN2OS — CID 125499855

IUPAC(R)-N-[(S)-(2-amino-5-bromophenyl)-(4-chlorophenyl)methyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)N[C@@H](c1ccc(Cl)cc1)c1cc(Br)ccc1N
InChIInChI=1S/C17H20BrClN2OS/c1-17(2,3)23(22)21-16(11-4-7-13(19)8-5-11)14-10-12(18)6-9-15(14)20/h4-10,16,21H,20H2,1-3H3/t16-,23+/m0/s1
InChIKeyOBHCUWBOCRQVMO-QMHKHESXSA-N
MW415.78 g/mol
LogP4.83
Rot. Bonds4

About (R)-N-[(S)-(2-amino-5-bromophenyl)-(4-chlorophenyl)methyl]-2-methylpropane-2-sulfinamide

(R)-N-[(S)-(2-amino-5-bromophenyl)-(4-chlorophenyl)methyl]-2-methylpropane-2-sulfinamide (PubChem CID 125499855) has the molecular formula C17H20BrClN2OS and a molecular weight of 415.78 g/mol. Its IUPAC name is (R)-N-[(S)-(2-amino-5-bromophenyl)-(4-chlorophenyl)methyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(R)-N-[(S)-(2-amino-5-bromophenyl)-(4-chlorophenyl)methyl]-2-methylpropane-2-sulfinamide
PubChem CID125499855
Molecular FormulaC17H20BrClN2OS
Molecular Weight415.78 g/mol
Exact Mass414.02
IUPAC Name(R)-N-[(S)-(2-amino-5-bromophenyl)-(4-chlorophenyl)methyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)N[C@@H](c1ccc(Cl)cc1)c1cc(Br)ccc1N
InChIInChI=1S/C17H20BrClN2OS/c1-17(2,3)23(22)21-16(11-4-7-13(19)8-5-11)14-10-12(18)6-9-15(14)20/h4-10,16,21H,20H2,1-3H3/t16-,23+/m0/s1
InChIKeyOBHCUWBOCRQVMO-QMHKHESXSA-N
XLogP4.83
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.78
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (R)-N-[(S)-(2-amino-5-bromophenyl)-(4-chlorophenyl)methyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (R)-N-[(S)-(2-amino-5-bromophenyl)-(4-chlorophenyl)methyl]-2-methylpropane-2-sulfinamide (CID 125499855) is (R)-N-[(S)-(2-amino-5-bromophenyl)-(4-chlorophenyl)methyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (R)-N-[(S)-(2-amino-5-bromophenyl)-(4-chlorophenyl)methyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (R)-N-[(S)-(2-amino-5-bromophenyl)-(4-chlorophenyl)methyl]-2-methylpropane-2-sulfinamide is CC(C)(C)[S@@](=O)N[C@@H](c1ccc(Cl)cc1)c1cc(Br)ccc1N.
What is the InChIKey of (R)-N-[(S)-(2-amino-5-bromophenyl)-(4-chlorophenyl)methyl]-2-methylpropane-2-sulfinamide?
The InChIKey is OBHCUWBOCRQVMO-QMHKHESXSA-N. The full InChI is InChI=1S/C17H20BrClN2OS/c1-17(2,3)23(22)21-16(11-4-7-13(19)8-5-11)14-10-12(18)6-9-15(14)20/h4-10,16,21H,20H2,1-3H3/t16-,23+/m0/s1.
What are the key properties of (R)-N-[(S)-(2-amino-5-bromophenyl)-(4-chlorophenyl)methyl]-2-methylpropane-2-sulfinamide?
(R)-N-[(S)-(2-amino-5-bromophenyl)-(4-chlorophenyl)methyl]-2-methylpropane-2-sulfinamide has a molecular weight of 415.78 g/mol, XLogP of 4.83, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-N-[(S)-(2-amino-5-bromophenyl)-(4-chlorophenyl)methyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 125499855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).